[(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-(dicyclopentyloxyphosphorylmethyl)piperidin-4-yl]carbamate

C41H63N2O8P — CID 176802574

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-(dicyclopentyloxyphosphorylmethyl)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-(dicyclopentyloxyphosphorylmethyl)piperidin-4-yl]carbamate (PubChem CID 176802574) has the molecular formula C41H63N2O8P and a molecular weight of 742.93 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-(dicyclopentyloxyphosphorylmethyl)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-(dicyclopentyloxyphosphorylmethyl)piperidin-4-yl]carbamate
• PubChem CID: 176802574
• Molecular Formula: C41H63N2O8P
• Molecular Weight: 742.93 g/mol
• Exact Mass: 742.43
• 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-(dicyclopentyloxyphosphorylmethyl)piperidin-4-yl]carbamate
• SMILES: C[C@]12CC[C@H](OC(=O)NC3CCN(CP(=O)(OC4CCCC4)OC4CCCC4)CC3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
• InChI: InChI=1S/C41H63N2O8P/c1-39-20-15-33(25-29(39)12-13-36-35(39)16-21-40(2)34(17-22-41(36,40)46)28-11-14-37(44)48-26-28)49-38(45)42-30-18-23-43(24-19-30)27-52(47,50-31-7-3-4-8-31)51-32-9-5-6-10-32/h11,14,26,29-36,46H,3-10,12-13,15-25,27H2,1-2H3,(H,42,45)/t29-,33+,34-,35+,36-,39+,40-,41+/m1/s1
• InChIKey: PUNRSNBUVSFWAM-UWRIICOSSA-N
• XLogP: 8.51
• TPSA: 127.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.93
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

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-(dicyclopentyloxyphosphorylmethyl)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-(dicyclopentyloxyphosphorylmethyl)piperidin-4-yl]carbamate (CID 176802574) 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-(dicyclopentyloxyphosphorylmethyl)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-(dicyclopentyloxyphosphorylmethyl)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-(dicyclopentyloxyphosphorylmethyl)piperidin-4-yl]carbamate is C[C@]12CC[C@H](OC(=O)NC3CCN(CP(=O)(OC4CCCC4)OC4CCCC4)CC3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O.

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-(dicyclopentyloxyphosphorylmethyl)piperidin-4-yl]carbamate?

The InChIKey is PUNRSNBUVSFWAM-UWRIICOSSA-N. The full InChI is InChI=1S/C41H63N2O8P/c1-39-20-15-33(25-29(39)12-13-36-35(39)16-21-40(2)34(17-22-41(36,40)46)28-11-14-37(44)48-26-28)49-38(45)42-30-18-23-43(24-19-30)27-52(47,50-31-7-3-4-8-31)51-32-9-5-6-10-32/h11,14,26,29-36,46H,3-10,12-13,15-25,27H2,1-2H3,(H,42,45)/t29-,33+,34-,35+,36-,39+,40-,41+/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-(dicyclopentyloxyphosphorylmethyl)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-(dicyclopentyloxyphosphorylmethyl)piperidin-4-yl]carbamate has a molecular weight of 742.93 g/mol, XLogP of 8.51, 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-(dicyclopentyloxyphosphorylmethyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 176802574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).