(4S)-4-[(5S,8R,9R,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

C24H38O2 — CID 11869014

About (4S)-4-[(5S,8R,9R,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

(4S)-4-[(5S,8R,9R,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 11869014) has the molecular formula C24H38O2 and a molecular weight of 358.57 g/mol. Its IUPAC name is (4S)-4-[(5S,8R,9R,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[(5S,8R,9R,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• PubChem CID: 11869014
• Molecular Formula: C24H38O2
• Molecular Weight: 358.57 g/mol
• Exact Mass: 358.29
• IUPAC Name: (4S)-4-[(5S,8R,9R,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• SMILES: C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3C=C[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C24H38O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h8-9,16-21H,4-7,10-15H2,1-3H3,(H,25,26)/t16-,17-,18+,19+,20-,21+,23-,24+/m0/s1
• InChIKey: BESWZNZZPZNJEO-YRTSKKSESA-N
• XLogP: 6.31
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.57
LogP ≤ 5	6.31
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 (4S)-4-[(5S,8R,9R,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

The IUPAC name of (4S)-4-[(5S,8R,9R,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 11869014) is (4S)-4-[(5S,8R,9R,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

What is the SMILES notation for (4S)-4-[(5S,8R,9R,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

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

What is the InChIKey of (4S)-4-[(5S,8R,9R,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

The InChIKey is BESWZNZZPZNJEO-YRTSKKSESA-N. The full InChI is InChI=1S/C24H38O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h8-9,16-21H,4-7,10-15H2,1-3H3,(H,25,26)/t16-,17-,18+,19+,20-,21+,23-,24+/m0/s1.

What are the key properties of (4S)-4-[(5S,8R,9R,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

(4S)-4-[(5S,8R,9R,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 358.57 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(5S,8R,9R,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 11869014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).