(9S,13S,14S)-8-ethenyl-3-methoxy-13-methyl-11-pentyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol

C26H38O2 — CID 90689262

About (9S,13S,14S)-8-ethenyl-3-methoxy-13-methyl-11-pentyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol

(9S,13S,14S)-8-ethenyl-3-methoxy-13-methyl-11-pentyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol (PubChem CID 90689262) has the molecular formula C26H38O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is (9S,13S,14S)-8-ethenyl-3-methoxy-13-methyl-11-pentyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (9S,13S,14S)-8-ethenyl-3-methoxy-13-methyl-11-pentyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
• PubChem CID: 90689262
• Molecular Formula: C26H38O2
• Molecular Weight: 382.59 g/mol
• Exact Mass: 382.29
• IUPAC Name: (9S,13S,14S)-8-ethenyl-3-methoxy-13-methyl-11-pentyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
• SMILES: C=CC12CCc3cc(OC)ccc3[C@H]1C(CCCCC)C[C@]1(C)C(O)CC[C@@H]21
• InChI: InChI=1S/C26H38O2/c1-5-7-8-9-19-17-25(3)22(12-13-23(25)27)26(6-2)15-14-18-16-20(28-4)10-11-21(18)24(19)26/h6,10-11,16,19,22-24,27H,2,5,7-9,12-15,17H2,1,3-4H3/t19?,22-,23?,24-,25+,26?/m1/s1
• InChIKey: UHBFABPASJHRFK-LCVFVSJYSA-N
• XLogP: 6.27
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.59
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 (9S,13S,14S)-8-ethenyl-3-methoxy-13-methyl-11-pentyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

The IUPAC name of (9S,13S,14S)-8-ethenyl-3-methoxy-13-methyl-11-pentyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol (CID 90689262) is (9S,13S,14S)-8-ethenyl-3-methoxy-13-methyl-11-pentyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for (9S,13S,14S)-8-ethenyl-3-methoxy-13-methyl-11-pentyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

The canonical SMILES for (9S,13S,14S)-8-ethenyl-3-methoxy-13-methyl-11-pentyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol is C=CC12CCc3cc(OC)ccc3[C@H]1C(CCCCC)C[C@]1(C)C(O)CC[C@@H]21.

What is the InChIKey of (9S,13S,14S)-8-ethenyl-3-methoxy-13-methyl-11-pentyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

The InChIKey is UHBFABPASJHRFK-LCVFVSJYSA-N. The full InChI is InChI=1S/C26H38O2/c1-5-7-8-9-19-17-25(3)22(12-13-23(25)27)26(6-2)15-14-18-16-20(28-4)10-11-21(18)24(19)26/h6,10-11,16,19,22-24,27H,2,5,7-9,12-15,17H2,1,3-4H3/t19?,22-,23?,24-,25+,26?/m1/s1.

What are the key properties of (9S,13S,14S)-8-ethenyl-3-methoxy-13-methyl-11-pentyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

(9S,13S,14S)-8-ethenyl-3-methoxy-13-methyl-11-pentyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 382.59 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,13S,14S)-8-ethenyl-3-methoxy-13-methyl-11-pentyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 90689262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).