(3S,8S,9S,10R,13R,14S,17S)-17-ethyl-4,4,10,13-tetramethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C23H38O — CID 151315682

About (3S,8S,9S,10R,13R,14S,17S)-17-ethyl-4,4,10,13-tetramethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13R,14S,17S)-17-ethyl-4,4,10,13-tetramethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 151315682) has the molecular formula C23H38O and a molecular weight of 330.56 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17S)-17-ethyl-4,4,10,13-tetramethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13R,14S,17S)-17-ethyl-4,4,10,13-tetramethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 151315682
• Molecular Formula: C23H38O
• Molecular Weight: 330.56 g/mol
• Exact Mass: 330.29
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17S)-17-ethyl-4,4,10,13-tetramethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CC[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C23H38O/c1-6-15-7-9-17-16-8-10-19-21(2,3)20(24)12-14-23(19,5)18(16)11-13-22(15,17)4/h10,15-18,20,24H,6-9,11-14H2,1-5H3/t15-,16-,17-,18-,20-,22+,23+/m0/s1
• InChIKey: OFJGVOGVSKVQTR-OMQCJUIOSA-N
• XLogP: 5.97
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	330.56
LogP ≤ 5	5.97
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,8S,9S,10R,13R,14S,17S)-17-ethyl-4,4,10,13-tetramethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8S,9S,10R,13R,14S,17S)-17-ethyl-4,4,10,13-tetramethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 151315682) is (3S,8S,9S,10R,13R,14S,17S)-17-ethyl-4,4,10,13-tetramethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17S)-17-ethyl-4,4,10,13-tetramethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,8S,9S,10R,13R,14S,17S)-17-ethyl-4,4,10,13-tetramethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CC[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S,8S,9S,10R,13R,14S,17S)-17-ethyl-4,4,10,13-tetramethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is OFJGVOGVSKVQTR-OMQCJUIOSA-N. The full InChI is InChI=1S/C23H38O/c1-6-15-7-9-17-16-8-10-19-21(2,3)20(24)12-14-23(19,5)18(16)11-13-22(15,17)4/h10,15-18,20,24H,6-9,11-14H2,1-5H3/t15-,16-,17-,18-,20-,22+,23+/m0/s1.

What are the key properties of (3S,8S,9S,10R,13R,14S,17S)-17-ethyl-4,4,10,13-tetramethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

(3S,8S,9S,10R,13R,14S,17S)-17-ethyl-4,4,10,13-tetramethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 330.56 g/mol, XLogP of 5.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13R,14S,17S)-17-ethyl-4,4,10,13-tetramethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 151315682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).