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

C21H34O — CID 172841374

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

(7S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol (PubChem CID 172841374) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is (7S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol.

Molecular Properties

• Compound Name: (7S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol
• PubChem CID: 172841374
• Molecular Formula: C21H34O
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.26
• IUPAC Name: (7S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol
• SMILES: CC[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4=CCCC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C21H34O/c1-4-14-8-9-16-19-17(10-12-21(14,16)3)20(2)11-6-5-7-15(20)13-18(19)22/h7,14,16-19,22H,4-6,8-13H2,1-3H3/t14-,16-,17-,18-,19-,20-,21+/m0/s1
• InChIKey: WVKZLRXXVOGWPR-XXYAPFAXSA-N
• XLogP: 5.34
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	302.50
LogP ≤ 5	5.34
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 (7S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol?

The IUPAC name of (7S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol (CID 172841374) is (7S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol.

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

The canonical SMILES for (7S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol is CC[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4=CCCC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is WVKZLRXXVOGWPR-XXYAPFAXSA-N. The full InChI is InChI=1S/C21H34O/c1-4-14-8-9-16-19-17(10-12-21(14,16)3)20(2)11-6-5-7-15(20)13-18(19)22/h7,14,16-19,22H,4-6,8-13H2,1-3H3/t14-,16-,17-,18-,19-,20-,21+/m0/s1.

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

(7S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol has a molecular weight of 302.50 g/mol, XLogP of 5.34, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol is sourced from PubChem (CID 172841374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).