6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylhepta-1,3-dien-1-ol

C29H48O — CID 174680108

About 6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylhepta-1,3-dien-1-ol

6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylhepta-1,3-dien-1-ol (PubChem CID 174680108) has the molecular formula C29H48O and a molecular weight of 412.70 g/mol. Its IUPAC name is 6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylhepta-1,3-dien-1-ol.

Molecular Properties

• Compound Name: 6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylhepta-1,3-dien-1-ol
• PubChem CID: 174680108
• Molecular Formula: C29H48O
• Molecular Weight: 412.70 g/mol
• Exact Mass: 412.37
• IUPAC Name: 6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylhepta-1,3-dien-1-ol
• SMILES: CCC(=CCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C)C(C)=CO
• InChI: InChI=1S/C29H48O/c1-6-22(21(3)19-30)11-10-20(2)25-14-15-26-24-13-12-23-9-7-8-17-28(23,4)27(24)16-18-29(25,26)5/h11,19-20,23-27,30H,6-10,12-18H2,1-5H3/t20?,23?,24-,25+,26-,27-,28-,29+/m0/s1
• InChIKey: WULWEWRVNSVJQD-MMOWKZGCSA-N
• XLogP: 8.86
• 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	412.70
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylhepta-1,3-dien-1-ol?

The IUPAC name of 6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylhepta-1,3-dien-1-ol (CID 174680108) is 6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylhepta-1,3-dien-1-ol.

What is the SMILES notation for 6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylhepta-1,3-dien-1-ol?

The canonical SMILES for 6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylhepta-1,3-dien-1-ol is CCC(=CCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C)C(C)=CO.

What is the InChIKey of 6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylhepta-1,3-dien-1-ol?

The InChIKey is WULWEWRVNSVJQD-MMOWKZGCSA-N. The full InChI is InChI=1S/C29H48O/c1-6-22(21(3)19-30)11-10-20(2)25-14-15-26-24-13-12-23-9-7-8-17-28(23,4)27(24)16-18-29(25,26)5/h11,19-20,23-27,30H,6-10,12-18H2,1-5H3/t20?,23?,24-,25+,26-,27-,28-,29+/m0/s1.

What are the key properties of 6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylhepta-1,3-dien-1-ol?

6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylhepta-1,3-dien-1-ol has a molecular weight of 412.70 g/mol, XLogP of 8.86, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylhepta-1,3-dien-1-ol is sourced from PubChem (CID 174680108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).