6-[(10S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid

C25H42O2 — CID 145266290

About 6-[(10S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid

6-[(10S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid (PubChem CID 145266290) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is 6-[(10S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(10S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
• PubChem CID: 145266290
• Molecular Formula: C25H42O2
• Molecular Weight: 374.61 g/mol
• Exact Mass: 374.32
• IUPAC Name: 6-[(10S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
• SMILES: CC12CCC3C(CCC4CCCC[C@@]43C)C1CCC2CCCCCC(=O)O
• InChI: InChI=1S/C25H42O2/c1-24-16-7-6-9-18(24)11-13-20-21-14-12-19(8-4-3-5-10-23(26)27)25(21,2)17-15-22(20)24/h18-22H,3-17H2,1-2H3,(H,26,27)/t18?,19?,20?,21?,22?,24-,25?/m0/s1
• InChIKey: URRIJTCFNXZOAL-IRWJGMOJSA-N
• XLogP: 7.07
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.61
LogP ≤ 5	7.07
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 6-[(10S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid?

The IUPAC name of 6-[(10S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid (CID 145266290) is 6-[(10S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid.

What is the SMILES notation for 6-[(10S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid?

The canonical SMILES for 6-[(10S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid is CC12CCC3C(CCC4CCCC[C@@]43C)C1CCC2CCCCCC(=O)O.

What is the InChIKey of 6-[(10S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid?

The InChIKey is URRIJTCFNXZOAL-IRWJGMOJSA-N. The full InChI is InChI=1S/C25H42O2/c1-24-16-7-6-9-18(24)11-13-20-21-14-12-19(8-4-3-5-10-23(26)27)25(21,2)17-15-22(20)24/h18-22H,3-17H2,1-2H3,(H,26,27)/t18?,19?,20?,21?,22?,24-,25?/m0/s1.

What are the key properties of 6-[(10S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid?

6-[(10S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid has a molecular weight of 374.61 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(10S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid is sourced from PubChem (CID 145266290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).