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

C23H36O2 — CID 57166732

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

2-[(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-yl]acetic acid (PubChem CID 57166732) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is 2-[(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-yl]acetic acid
• PubChem CID: 57166732
• Molecular Formula: C23H36O2
• Molecular Weight: 344.54 g/mol
• Exact Mass: 344.27
• IUPAC Name: 2-[(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-yl]acetic acid
• SMILES: CC[C@H]1CC[C@H]2[C@@H]3CCC4CC(CC(=O)O)C=C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C23H36O2/c1-4-16-6-8-19-18-7-5-17-13-15(14-21(24)25)9-11-23(17,3)20(18)10-12-22(16,19)2/h9,11,15-20H,4-8,10,12-14H2,1-3H3,(H,24,25)/t15?,16-,17?,18-,19-,20-,22+,23-/m0/s1
• InChIKey: UHWNJTWJHRFWGL-VWZYFDQDSA-N
• XLogP: 5.92
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.54
LogP ≤ 5	5.92
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 2-[(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-yl]acetic acid?

The IUPAC name of 2-[(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-yl]acetic acid (CID 57166732) is 2-[(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-yl]acetic acid.

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

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

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

The InChIKey is UHWNJTWJHRFWGL-VWZYFDQDSA-N. The full InChI is InChI=1S/C23H36O2/c1-4-16-6-8-19-18-7-5-17-13-15(14-21(24)25)9-11-23(17,3)20(18)10-12-22(16,19)2/h9,11,15-20H,4-8,10,12-14H2,1-3H3,(H,24,25)/t15?,16-,17?,18-,19-,20-,22+,23-/m0/s1.

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

2-[(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-yl]acetic acid has a molecular weight of 344.54 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-yl]acetic acid is sourced from PubChem (CID 57166732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).