(5S,8S,9S,10S,13R,14S,17S)-17-butyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol

C23H40O2 — CID 67720240

About (5S,8S,9S,10S,13R,14S,17S)-17-butyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol

(5S,8S,9S,10S,13R,14S,17S)-17-butyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol (PubChem CID 67720240) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is (5S,8S,9S,10S,13R,14S,17S)-17-butyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol.

Molecular Properties

• Compound Name: (5S,8S,9S,10S,13R,14S,17S)-17-butyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol
• PubChem CID: 67720240
• Molecular Formula: C23H40O2
• Molecular Weight: 348.57 g/mol
• Exact Mass: 348.30
• IUPAC Name: (5S,8S,9S,10S,13R,14S,17S)-17-butyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol
• SMILES: CCCC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(O)(O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C23H40O2/c1-4-5-6-16-8-10-19-18-9-7-17-15-23(24,25)14-13-22(17,3)20(18)11-12-21(16,19)2/h16-20,24-25H,4-15H2,1-3H3/t16-,17-,18-,19-,20-,21+,22-/m0/s1
• InChIKey: KVUHJUYHECGRNY-FXSSSKFRSA-N
• XLogP: 5.52
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	348.57
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,8S,9S,10S,13R,14S,17S)-17-butyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol?

The IUPAC name of (5S,8S,9S,10S,13R,14S,17S)-17-butyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol (CID 67720240) is (5S,8S,9S,10S,13R,14S,17S)-17-butyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol.

What is the SMILES notation for (5S,8S,9S,10S,13R,14S,17S)-17-butyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol?

The canonical SMILES for (5S,8S,9S,10S,13R,14S,17S)-17-butyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol is CCCC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(O)(O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (5S,8S,9S,10S,13R,14S,17S)-17-butyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol?

The InChIKey is KVUHJUYHECGRNY-FXSSSKFRSA-N. The full InChI is InChI=1S/C23H40O2/c1-4-5-6-16-8-10-19-18-9-7-17-15-23(24,25)14-13-22(17,3)20(18)11-12-21(16,19)2/h16-20,24-25H,4-15H2,1-3H3/t16-,17-,18-,19-,20-,21+,22-/m0/s1.

What are the key properties of (5S,8S,9S,10S,13R,14S,17S)-17-butyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol?

(5S,8S,9S,10S,13R,14S,17S)-17-butyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol has a molecular weight of 348.57 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S,9S,10S,13R,14S,17S)-17-butyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol is sourced from PubChem (CID 67720240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).