(3S,13R,17S)-13-methyl-17-octyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C26H44O — CID 58821028

About (3S,13R,17S)-13-methyl-17-octyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3S,13R,17S)-13-methyl-17-octyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 58821028) has the molecular formula C26H44O and a molecular weight of 372.64 g/mol. Its IUPAC name is (3S,13R,17S)-13-methyl-17-octyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,13R,17S)-13-methyl-17-octyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 58821028
• Molecular Formula: C26H44O
• Molecular Weight: 372.64 g/mol
• Exact Mass: 372.34
• IUPAC Name: (3S,13R,17S)-13-methyl-17-octyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CCCCCCCC[C@H]1CCC2C3CC=C4C[C@@H](O)CCC4C3CC[C@@]21C
• InChI: InChI=1S/C26H44O/c1-3-4-5-6-7-8-9-20-11-15-25-24-13-10-19-18-21(27)12-14-22(19)23(24)16-17-26(20,25)2/h10,20-25,27H,3-9,11-18H2,1-2H3/t20-,21-,22?,23?,24?,25?,26+/m0/s1
• InChIKey: JVEKDSDYYALFNC-LJAOQPFQSA-N
• XLogP: 7.29
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.64
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,13R,17S)-13-methyl-17-octyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,13R,17S)-13-methyl-17-octyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 58821028) is (3S,13R,17S)-13-methyl-17-octyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,13R,17S)-13-methyl-17-octyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,13R,17S)-13-methyl-17-octyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CCCCCCCC[C@H]1CCC2C3CC=C4C[C@@H](O)CCC4C3CC[C@@]21C.

What is the InChIKey of (3S,13R,17S)-13-methyl-17-octyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is JVEKDSDYYALFNC-LJAOQPFQSA-N. The full InChI is InChI=1S/C26H44O/c1-3-4-5-6-7-8-9-20-11-15-25-24-13-10-19-18-21(27)12-14-22(19)23(24)16-17-26(20,25)2/h10,20-25,27H,3-9,11-18H2,1-2H3/t20-,21-,22?,23?,24?,25?,26+/m0/s1.

What are the key properties of (3S,13R,17S)-13-methyl-17-octyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

(3S,13R,17S)-13-methyl-17-octyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 372.64 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,13R,17S)-13-methyl-17-octyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 58821028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).