[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

  • Description:
  • Formula: C56H87NO16
  • Molar mass: 1030.3 g mol-1
  • InChI Key: CBPNZQVSJQDFBE-FUXHJELOSA-N
[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

Identifiers (51)

  • PubChem CID: 6918289 (Source: PubChem)
  • Standard InChI: InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1 (Source: PubChem)
  • Standard InChIKey: CBPNZQVSJQDFBE-FUXHJELOSA-N (Source: PubChem)
  • SMILES String: C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C)C)/C)OC (Source: PubChem)
  • CAS Registry Number: 162635-04-3 (Source: PubChem)
  • Drug Central ID: 4161 (Source: DrugCentral 2023)
  • DrugBank ID: DB06287 (Source: DrugBank)
  • CAS Registry Number: 162635-04-3 (Source: DrugBank)
  • Standard InChIKey: CBPNZQVSJQDFBE-FUXHJELOSA-N (Source: DrugBank)
  • Standard InChI: nChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1 (Source: DrugBank)
  • IUPAC Name: (1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (Source: DrugBank)
  • SMILES String: OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC (Source: DrugBank)
  • ChEMBL ID: CHEMBL1201182 (Source: ChEMBL)
  • SMILES String: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C (Source: ChEMBL)
  • Standard InChI: InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1 (Source: ChEMBL)
  • Standard InChIKey: CBPNZQVSJQDFBE-FUXHJELOSA-N (Source: ChEMBL)
  • IUPAC Name: (1R,2R,4S)-4-{(2R)-2-[(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-Dihydroxy-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-1,5,11,28,29-pentaoxo-1,4,5,6,9,10,11,12,13,14,21,22,23,24,25,26,27,28,29,31,32,33,34,34a-tetracosahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontin-3-yl]propyl}-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (Source: USEPA CompTox Dashboard)
  • SMILES String: CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1OC(=O)C(C)(CO)CO (Source: USEPA CompTox Dashboard)
  • Standard InChI: InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1 (Source: USEPA CompTox Dashboard)
  • Standard InChIKey: CBPNZQVSJQDFBE-FUXHJELOSA-N (Source: USEPA CompTox Dashboard)
  • Standard InChIKey: CBPNZQVSJQDFBE-FUXHJELOSA-N (Source: USFDA Purple Book)
  • CAS Registry Number: 162635-04-3 (Source: Human Metabolome Database)
  • SMILES String: OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC (Source: Human Metabolome Database)
  • Standard InChI: InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1 (Source: Human Metabolome Database)
  • Standard InChIKey: CBPNZQVSJQDFBE-FUXHJELOSA-N (Source: Human Metabolome Database)
  • DrugBank ID: DB06287 (Source: Human Metabolome Database)
  • SMILES String: C[C@@H]1CCC2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C)C)/C)OC (Source: ClinPGx)
  • Standard InChI: InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45?,46+,47-,49-,50?,56-/m1/s1 (Source: J-Global)
  • CAS Registry Number: 162635-04-3 (Source: CAS Registry)
  • IUPAC Name: [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (Source: PubChem)
  • CompTox Dashboard Substance ID: DTXSID2040945 (Source: PubChem)
  • SMILES String: CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)/[C@@H](O)C(OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)/C(C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1OC(=O)C(C)(CO)CO (Source: J-Global)
  • CAS Registry Number: 162635-04-3 (Source: J-Global)
  • CAS Registry Number: 162635-04-3 (Source: DrugCentral 2023)
  • PubChem CID: 6918289 (Source: Human Metabolome Database)
  • ChEBI ID: CHEBI:79699 (Source: Human Metabolome Database)
  • ChemSpider ID: 21468899 (Source: Human Metabolome Database)
  • Connectivity SMILES string: CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC (Source: PubChem)
  • ChEMBL ID: CHEMBL1201182 (Source: PubChem)
  • CompTox Dashboard Compound ID: DTXCID0020945 (Source: PubChem)
  • Wikidata ID: Q7699074 (Source: PubChem)
  • WHO ATC Classification Drug Code: L01EG01 (Source: ChEMBL)
  • WHO ATC Classification Drug Name: Temsirolimus (Source: ChEMBL)
  • British National Formulary: Temsirolimus (Source: ChEMBL)
  • Connectivity SMILES string: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C (Source: ChEMBL)
  • European Medicines Agency Name: Temsirolimus (Source: ChEMBL)
  • International Nonproprietary Name: Temsirolimus (Source: ChEMBL)
  • Japanese Adopted Name: Temsirolimus (Source: ChEMBL)
  • Merck Index Name: Temsirolimus (Source: ChEMBL)
  • Preferred Name: TEMSIROLIMUS (Source: ChEMBL)
  • US Adopted Name: Temsirolimus (Source: ChEMBL)

    • Sources: PubChem (11) DrugCentral 2023 (2) DrugBank (6) ChEMBL (14) USEPA CompTox Dashboard (4) USFDA Purple Book (1) Human Metabolome Database (8) ClinPGx (1) J-Global (3) CAS Registry (1)

    Data (34)

  • Molecule statistics: 1030.3 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 2010 (Source: PubChem)
  • Mass parameters: 1030.2871 (Source: PubChem)
  • Molecule statistics: 0.0024 (Source: Human Metabolome Database)
  • Molecule statistics: 4.39 (Source: Human Metabolome Database)
  • Mass parameters: 1030.30 (Source: ChEMBL)
  • Mass parameters: 1030.303 (Source: USEPA CompTox Dashboard)
  • Mass parameters: 1029.602486 g/mol (Source: USEPA CompTox Dashboard)
  • Mass parameters: 1030.303 (Source: J-Global)
  • Thermodynamic parameters: 5.6 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 15 (Source: PubChem)
  • Molecule statistics: 4 (Source: PubChem)
  • Mass parameters: 1029.60248569 Da (Source: PubChem)
  • Molecule statistics: 73 (Source: PubChem)
  • Molecule statistics: 16 (Source: PubChem)
  • Molecule statistics: 4 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 1030.3 g/mol (Source: PubChem)
  • Mass parameters: 1029.60248569 Da (Source: PubChem)
  • Molecule statistics: 11 (Source: PubChem)
  • Surface parameters: 242 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 1030.2871 (Source: Human Metabolome Database)
  • Molecule statistics: 1029.602485741 Da (Source: Human Metabolome Database)
  • Stuctural analysis: 11 (Source: DrugCentral 2023)
  • Molecule statistics: 15 (Source: PubChem)
  • Molecule statistics: 4 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 2010 (Source: PubChem)
  • Mass parameters: 1030.30 g/mol (Source: ChEMBL)
  • Mass parameters: 1030.30 g/mol (Source: ChEMBL)

    • Sources: PubChem (23) Human Metabolome Database (4) ChEMBL (3) USEPA CompTox Dashboard (2) J-Global (1) DrugCentral 2023 (1)

    Information (7)

  • Chemical formula: C56H87NO16 (Source: PubChem)
  • Chirality: 1 (Source: ChEMBL)
  • Chemical formula: C56H87NO16 (Source: ChEMBL)
  • Molecule type: Small molecule (Source: ChEMBL)
  • Natural product: 1 (Source: ChEMBL)
  • USAN STEM Defintion: immunosuppressives (Source: ChEMBL)
  • USAN STEM: -imus (Source: ChEMBL)

    • Sources: PubChem (1) ChEMBL (6)