(3S,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-ethyl-10-methyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C29H46O — CID 90786137

About (3S,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-ethyl-10-methyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-ethyl-10-methyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 90786137) has the molecular formula C29H46O and a molecular weight of 410.69 g/mol. Its IUPAC name is (3S,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-ethyl-10-methyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-ethyl-10-methyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 90786137
• Molecular Formula: C29H46O
• Molecular Weight: 410.69 g/mol
• Exact Mass: 410.35
• IUPAC Name: (3S,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-ethyl-10-methyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC[C@]12CCC3=C(CC=C4C[C@@H](O)CC[C@@]43C)C1CC[C@@H]2[C@H](C)C=C[C@H](C)C(C)C
• InChI: InChI=1S/C29H46O/c1-7-29-17-15-26-24(11-10-22-18-23(30)14-16-28(22,26)6)27(29)13-12-25(29)21(5)9-8-20(4)19(2)3/h8-10,19-21,23,25,27,30H,7,11-18H2,1-6H3/t20-,21+,23-,25+,27?,28-,29+/m0/s1
• InChIKey: VRSOIJUWKUHBLB-KYUOTWRSSA-N
• XLogP: 7.86
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.69
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-ethyl-10-methyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-ethyl-10-methyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 90786137) is (3S,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-ethyl-10-methyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-ethyl-10-methyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-ethyl-10-methyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is CC[C@]12CCC3=C(CC=C4C[C@@H](O)CC[C@@]43C)C1CC[C@@H]2[C@H](C)C=C[C@H](C)C(C)C.

What is the InChIKey of (3S,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-ethyl-10-methyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is VRSOIJUWKUHBLB-KYUOTWRSSA-N. The full InChI is InChI=1S/C29H46O/c1-7-29-17-15-26-24(11-10-22-18-23(30)14-16-28(22,26)6)27(29)13-12-25(29)21(5)9-8-20(4)19(2)3/h8-10,19-21,23,25,27,30H,7,11-18H2,1-6H3/t20-,21+,23-,25+,27?,28-,29+/m0/s1.

What are the key properties of (3S,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-ethyl-10-methyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-ethyl-10-methyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 410.69 g/mol, XLogP of 7.86, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-ethyl-10-methyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 90786137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).