(8R,9S,13S,14S,17S)-16-hex-5-enyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C25H36O2 — CID 11516191

About (8R,9S,13S,14S,17S)-16-hex-5-enyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

(8R,9S,13S,14S,17S)-16-hex-5-enyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 11516191) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-16-hex-5-enyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (8R,9S,13S,14S,17S)-16-hex-5-enyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
• PubChem CID: 11516191
• Molecular Formula: C25H36O2
• Molecular Weight: 368.56 g/mol
• Exact Mass: 368.27
• IUPAC Name: (8R,9S,13S,14S,17S)-16-hex-5-enyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
• SMILES: C=CCCCCC1C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)[C@H]1O
• InChI: InChI=1S/C25H36O2/c1-4-5-6-7-8-18-16-23-22-11-9-17-15-19(27-3)10-12-20(17)21(22)13-14-25(23,2)24(18)26/h4,10,12,15,18,21-24,26H,1,5-9,11,13-14,16H2,2-3H3/t18?,21-,22-,23+,24+,25+/m1/s1
• InChIKey: FTSPCVZSXNVGFK-NJSDMCDASA-N
• XLogP: 5.88
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.56
LogP ≤ 5	5.88
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 (8R,9S,13S,14S,17S)-16-hex-5-enyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?

The IUPAC name of (8R,9S,13S,14S,17S)-16-hex-5-enyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 11516191) is (8R,9S,13S,14S,17S)-16-hex-5-enyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for (8R,9S,13S,14S,17S)-16-hex-5-enyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?

The canonical SMILES for (8R,9S,13S,14S,17S)-16-hex-5-enyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is C=CCCCCC1C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)[C@H]1O.

What is the InChIKey of (8R,9S,13S,14S,17S)-16-hex-5-enyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?

The InChIKey is FTSPCVZSXNVGFK-NJSDMCDASA-N. The full InChI is InChI=1S/C25H36O2/c1-4-5-6-7-8-18-16-23-22-11-9-17-15-19(27-3)10-12-20(17)21(22)13-14-25(23,2)24(18)26/h4,10,12,15,18,21-24,26H,1,5-9,11,13-14,16H2,2-3H3/t18?,21-,22-,23+,24+,25+/m1/s1.

What are the key properties of (8R,9S,13S,14S,17S)-16-hex-5-enyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?

(8R,9S,13S,14S,17S)-16-hex-5-enyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 368.56 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S,17S)-16-hex-5-enyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 11516191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).