[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]carbamate

C31H44N2O6 — CID 140590129

About [(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]carbamate

[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]carbamate (PubChem CID 140590129) has the molecular formula C31H44N2O6 and a molecular weight of 540.70 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: [(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]carbamate
• PubChem CID: 140590129
• Molecular Formula: C31H44N2O6
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.32
• IUPAC Name: [(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]carbamate
• SMILES: C[C@]12CC[C@H](OC(=O)NCCN3CC[C@H](O)C3)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
• InChI: InChI=1S/C31H44N2O6/c1-29-11-7-23(39-28(36)32-14-16-33-15-10-22(34)18-33)17-21(29)4-5-26-25(29)8-12-30(2)24(9-13-31(26,30)37)20-3-6-27(35)38-19-20/h3,6,17,19,22-26,34,37H,4-5,7-16,18H2,1-2H3,(H,32,36)/t22-,23-,24+,25-,26+,29-,30+,31-/m0/s1
• InChIKey: VDPLWRPELSEJHZ-GYHRPHHTSA-N
• XLogP: 3.96
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]carbamate?

The IUPAC name of [(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]carbamate (CID 140590129) is [(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]carbamate.

What is the SMILES notation for [(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]carbamate?

The canonical SMILES for [(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]carbamate is C[C@]12CC[C@H](OC(=O)NCCN3CC[C@H](O)C3)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O.

What is the InChIKey of [(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]carbamate?

The InChIKey is VDPLWRPELSEJHZ-GYHRPHHTSA-N. The full InChI is InChI=1S/C31H44N2O6/c1-29-11-7-23(39-28(36)32-14-16-33-15-10-22(34)18-33)17-21(29)4-5-26-25(29)8-12-30(2)24(9-13-31(26,30)37)20-3-6-27(35)38-19-20/h3,6,17,19,22-26,34,37H,4-5,7-16,18H2,1-2H3,(H,32,36)/t22-,23-,24+,25-,26+,29-,30+,31-/m0/s1.

What are the key properties of [(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]carbamate?

[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 540.70 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 140590129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).