[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[1-[di(propan-2-yloxy)phosphorylmethyl]piperidin-4-yl]carbamate

C37H59N2O8P — CID 176802578

IUPAC[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[1-[di(propan-2-yloxy)phosphorylmethyl]piperidin-4-yl]carbamate
SMILESCC(C)OP(=O)(CN1CCC(NC(=O)O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](c5ccc(=O)oc5)CC[C@]43O)C2)CC1)OC(C)C
InChIInChI=1S/C37H59N2O8P/c1-24(2)46-48(43,47-25(3)4)23-39-19-14-28(15-20-39)38-34(41)45-29-11-16-35(5)27(21-29)8-9-32-31(35)12-17-36(6)30(13-18-37(32,36)42)26-7-10-33(40)44-22-26/h7,10,22,24-25,27-32,42H,8-9,11-21,23H2,1-6H3,(H,38,41)/t27-,29+,30-,31+,32-,35+,36-,37+/m1/s1
InChIKeyKWINUOODNPWQIO-GQAPQKSYSA-N
MW690.86 g/mol
LogP7.44
Rot. Bonds9

About [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[1-[di(propan-2-yloxy)phosphorylmethyl]piperidin-4-yl]carbamate

[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[1-[di(propan-2-yloxy)phosphorylmethyl]piperidin-4-yl]carbamate (PubChem CID 176802578) has the molecular formula C37H59N2O8P and a molecular weight of 690.86 g/mol. Its IUPAC name is [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[1-[di(propan-2-yloxy)phosphorylmethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Name[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[1-[di(propan-2-yloxy)phosphorylmethyl]piperidin-4-yl]carbamate
PubChem CID176802578
Molecular FormulaC37H59N2O8P
Molecular Weight690.86 g/mol
Exact Mass690.40
IUPAC Name[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[1-[di(propan-2-yloxy)phosphorylmethyl]piperidin-4-yl]carbamate
SMILESCC(C)OP(=O)(CN1CCC(NC(=O)O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](c5ccc(=O)oc5)CC[C@]43O)C2)CC1)OC(C)C
InChIInChI=1S/C37H59N2O8P/c1-24(2)46-48(43,47-25(3)4)23-39-19-14-28(15-20-39)38-34(41)45-29-11-16-35(5)27(21-29)8-9-32-31(35)12-17-36(6)30(13-18-37(32,36)42)26-7-10-33(40)44-22-26/h7,10,22,24-25,27-32,42H,8-9,11-21,23H2,1-6H3,(H,38,41)/t27-,29+,30-,31+,32-,35+,36-,37+/m1/s1
InChIKeyKWINUOODNPWQIO-GQAPQKSYSA-N
XLogP7.44
TPSA127.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.86
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[1-[di(propan-2-yloxy)phosphorylmethyl]piperidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[1-[di(propan-2-yloxy)phosphorylmethyl]piperidin-4-yl]carbamate?
The IUPAC name of [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[1-[di(propan-2-yloxy)phosphorylmethyl]piperidin-4-yl]carbamate (CID 176802578) is [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[1-[di(propan-2-yloxy)phosphorylmethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[1-[di(propan-2-yloxy)phosphorylmethyl]piperidin-4-yl]carbamate?
The canonical SMILES for [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[1-[di(propan-2-yloxy)phosphorylmethyl]piperidin-4-yl]carbamate is CC(C)OP(=O)(CN1CCC(NC(=O)O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](c5ccc(=O)oc5)CC[C@]43O)C2)CC1)OC(C)C.
What is the InChIKey of [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[1-[di(propan-2-yloxy)phosphorylmethyl]piperidin-4-yl]carbamate?
The InChIKey is KWINUOODNPWQIO-GQAPQKSYSA-N. The full InChI is InChI=1S/C37H59N2O8P/c1-24(2)46-48(43,47-25(3)4)23-39-19-14-28(15-20-39)38-34(41)45-29-11-16-35(5)27(21-29)8-9-32-31(35)12-17-36(6)30(13-18-37(32,36)42)26-7-10-33(40)44-22-26/h7,10,22,24-25,27-32,42H,8-9,11-21,23H2,1-6H3,(H,38,41)/t27-,29+,30-,31+,32-,35+,36-,37+/m1/s1.
What are the key properties of [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[1-[di(propan-2-yloxy)phosphorylmethyl]piperidin-4-yl]carbamate?
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[1-[di(propan-2-yloxy)phosphorylmethyl]piperidin-4-yl]carbamate has a molecular weight of 690.86 g/mol, XLogP of 7.44, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[1-[di(propan-2-yloxy)phosphorylmethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 176802578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).