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

C27H42O — CID 141385073

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

(6R)-6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-1,4-dien-1-ol (PubChem CID 141385073) has the molecular formula C27H42O and a molecular weight of 382.63 g/mol. Its IUPAC name is (6R)-6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-1,4-dien-1-ol.

Molecular Properties

• Compound Name: (6R)-6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-1,4-dien-1-ol
• PubChem CID: 141385073
• Molecular Formula: C27H42O
• Molecular Weight: 382.63 g/mol
• Exact Mass: 382.32
• IUPAC Name: (6R)-6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-1,4-dien-1-ol
• SMILES: CC(=CO)CC=C[C@@H](C)[C@H]1CC[C@H]2C3=CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H42O/c1-19(18-28)8-7-9-20(2)23-13-14-24-22-12-11-21-10-5-6-16-26(21,3)25(22)15-17-27(23,24)4/h7,9,12,18,20-21,23-25,28H,5-6,8,10-11,13-17H2,1-4H3/t20-,21?,23-,24+,25+,26+,27-/m1/s1
• InChIKey: WZVLRMBDHCTIFF-WUHSCZTQSA-N
• XLogP: 8.00
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.63
LogP ≤ 5	8.00
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R)-6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-1,4-dien-1-ol (CID 141385073) is (6R)-6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-1,4-dien-1-ol.

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

The canonical SMILES for (6R)-6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-1,4-dien-1-ol is CC(=CO)CC=C[C@@H](C)[C@H]1CC[C@H]2C3=CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is WZVLRMBDHCTIFF-WUHSCZTQSA-N. The full InChI is InChI=1S/C27H42O/c1-19(18-28)8-7-9-20(2)23-13-14-24-22-12-11-21-10-5-6-16-26(21,3)25(22)15-17-27(23,24)4/h7,9,12,18,20-21,23-25,28H,5-6,8,10-11,13-17H2,1-4H3/t20-,21?,23-,24+,25+,26+,27-/m1/s1.

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

(6R)-6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-1,4-dien-1-ol has a molecular weight of 382.63 g/mol, XLogP of 8.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-1,4-dien-1-ol is sourced from PubChem (CID 141385073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).