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

C26H46O — CID 123555643

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

5-[(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentan-1-ol (PubChem CID 123555643) has the molecular formula C26H46O and a molecular weight of 374.65 g/mol. Its IUPAC name is 5-[(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentan-1-ol.

Molecular Properties

• Compound Name: 5-[(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentan-1-ol
• PubChem CID: 123555643
• Molecular Formula: C26H46O
• Molecular Weight: 374.65 g/mol
• Exact Mass: 374.35
• IUPAC Name: 5-[(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentan-1-ol
• SMILES: CC[C@H]1CC[C@H]2[C@@H]3CCC4CC(CCCCCO)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C26H46O/c1-4-20-10-12-23-22-11-9-21-18-19(8-6-5-7-17-27)13-15-26(21,3)24(22)14-16-25(20,23)2/h19-24,27H,4-18H2,1-3H3/t19?,20-,21?,22-,23-,24-,25+,26-/m0/s1
• InChIKey: YVMDIJSHDFWMDY-LDDNKCFESA-N
• XLogP: 7.22
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.65
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentan-1-ol (CID 123555643) is 5-[(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentan-1-ol.

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

The canonical SMILES for 5-[(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentan-1-ol is CC[C@H]1CC[C@H]2[C@@H]3CCC4CC(CCCCCO)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is YVMDIJSHDFWMDY-LDDNKCFESA-N. The full InChI is InChI=1S/C26H46O/c1-4-20-10-12-23-22-11-9-21-18-19(8-6-5-7-17-27)13-15-26(21,3)24(22)14-16-25(20,23)2/h19-24,27H,4-18H2,1-3H3/t19?,20-,21?,22-,23-,24-,25+,26-/m0/s1.

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

5-[(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentan-1-ol has a molecular weight of 374.65 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentan-1-ol is sourced from PubChem (CID 123555643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).