4-[(17S)-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid

C23H34O2 — CID 58725461

About 4-[(17S)-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid

4-[(17S)-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid (PubChem CID 58725461) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is 4-[(17S)-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(17S)-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
• PubChem CID: 58725461
• Molecular Formula: C23H34O2
• Molecular Weight: 342.52 g/mol
• Exact Mass: 342.26
• IUPAC Name: 4-[(17S)-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
• SMILES: CC12CCC=CC1C=CC1C2CCC2(C)C1CC[C@@H]2CCCC(=O)O
• InChI: InChI=1S/C23H34O2/c1-22-14-4-3-6-16(22)9-11-18-19-12-10-17(7-5-8-21(24)25)23(19,2)15-13-20(18)22/h3,6,9,11,16-20H,4-5,7-8,10,12-15H2,1-2H3,(H,24,25)/t16?,17-,18?,19?,20?,22?,23?/m0/s1
• InChIKey: AXRXMNWCJWBJIJ-DNBWQTMUSA-N
• XLogP: 5.84
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	342.52
LogP ≤ 5	5.84
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 4-[(17S)-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid?

The IUPAC name of 4-[(17S)-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid (CID 58725461) is 4-[(17S)-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid.

What is the SMILES notation for 4-[(17S)-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid?

The canonical SMILES for 4-[(17S)-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid is CC12CCC=CC1C=CC1C2CCC2(C)C1CC[C@@H]2CCCC(=O)O.

What is the InChIKey of 4-[(17S)-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid?

The InChIKey is AXRXMNWCJWBJIJ-DNBWQTMUSA-N. The full InChI is InChI=1S/C23H34O2/c1-22-14-4-3-6-16(22)9-11-18-19-12-10-17(7-5-8-21(24)25)23(19,2)15-13-20(18)22/h3,6,9,11,16-20H,4-5,7-8,10,12-15H2,1-2H3,(H,24,25)/t16?,17-,18?,19?,20?,22?,23?/m0/s1.

What are the key properties of 4-[(17S)-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid?

4-[(17S)-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid has a molecular weight of 342.52 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(17S)-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid is sourced from PubChem (CID 58725461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).