(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pentyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid

C25H36O2 — CID 67856638

About (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pentyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid

(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pentyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 67856638) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pentyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid.

Molecular Properties

• Compound Name: (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pentyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid
• PubChem CID: 67856638
• Molecular Formula: C25H36O2
• Molecular Weight: 368.56 g/mol
• Exact Mass: 368.27
• IUPAC Name: (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pentyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid
• SMILES: CCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)C=C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C25H36O2/c1-4-5-6-7-18-9-11-21-20-10-8-19-16-17(23(26)27)12-14-25(19,3)22(20)13-15-24(18,21)2/h8,12,14,16,18,20-22H,4-7,9-11,13,15H2,1-3H3,(H,26,27)/t18-,20+,21+,22+,24-,25+/m1/s1
• InChIKey: WBIZZVLVYZNTCZ-MUOFFRQRSA-N
• XLogP: 6.54
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.56
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pentyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid?

The IUPAC name of (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pentyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid (CID 67856638) is (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pentyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid.

What is the SMILES notation for (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pentyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid?

The canonical SMILES for (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pentyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid is CCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)C=C[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pentyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid?

The InChIKey is WBIZZVLVYZNTCZ-MUOFFRQRSA-N. The full InChI is InChI=1S/C25H36O2/c1-4-5-6-7-18-9-11-21-20-10-8-19-16-17(23(26)27)12-14-25(19,3)22(20)13-15-24(18,21)2/h8,12,14,16,18,20-22H,4-7,9-11,13,15H2,1-3H3,(H,26,27)/t18-,20+,21+,22+,24-,25+/m1/s1.

What are the key properties of (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pentyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid?

(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pentyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 368.56 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pentyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 67856638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).