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

C21H34O — CID 141017885

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

(8S,9S,10R,13S,14S,16S,17R)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol (PubChem CID 141017885) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,16S,17R)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol.

Molecular Properties

• Compound Name: (8S,9S,10R,13S,14S,16S,17R)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol
• PubChem CID: 141017885
• Molecular Formula: C21H34O
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.26
• IUPAC Name: (8S,9S,10R,13S,14S,16S,17R)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol
• SMILES: CC[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C21H34O/c1-4-16-19(22)13-18-15-9-8-14-7-5-6-11-20(14,2)17(15)10-12-21(16,18)3/h8,15-19,22H,4-7,9-13H2,1-3H3/t15-,16+,17+,18+,19+,20+,21-/m1/s1
• InChIKey: MLKRPFVAQPCYJI-IFBUNOGVSA-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 (8S,9S,10R,13S,14S,16S,17R)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol?

The IUPAC name of (8S,9S,10R,13S,14S,16S,17R)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol (CID 141017885) is (8S,9S,10R,13S,14S,16S,17R)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol.

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

The canonical SMILES for (8S,9S,10R,13S,14S,16S,17R)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol is CC[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@@]21C.

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

The InChIKey is MLKRPFVAQPCYJI-IFBUNOGVSA-N. The full InChI is InChI=1S/C21H34O/c1-4-16-19(22)13-18-15-9-8-14-7-5-6-11-20(14,2)17(15)10-12-21(16,18)3/h8,15-19,22H,4-7,9-13H2,1-3H3/t15-,16+,17+,18+,19+,20+,21-/m1/s1.

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

(8S,9S,10R,13S,14S,16S,17R)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-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 (8S,9S,10R,13S,14S,16S,17R)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol is sourced from PubChem (CID 141017885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).