(3R,8R,9S,10R,13S,14S,17S)-17-(3-imidazol-1-ylprop-1-en-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C25H36N2O — CID 118442618

About (3R,8R,9S,10R,13S,14S,17S)-17-(3-imidazol-1-ylprop-1-en-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,8R,9S,10R,13S,14S,17S)-17-(3-imidazol-1-ylprop-1-en-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 118442618) has the molecular formula C25H36N2O and a molecular weight of 380.58 g/mol. Its IUPAC name is (3R,8R,9S,10R,13S,14S,17S)-17-(3-imidazol-1-ylprop-1-en-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3R,8R,9S,10R,13S,14S,17S)-17-(3-imidazol-1-ylprop-1-en-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 118442618
• Molecular Formula: C25H36N2O
• Molecular Weight: 380.58 g/mol
• Exact Mass: 380.28
• IUPAC Name: (3R,8R,9S,10R,13S,14S,17S)-17-(3-imidazol-1-ylprop-1-en-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C=C(Cn1ccnc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
• InChI: InChI=1S/C25H36N2O/c1-17(15-27-13-12-26-16-27)22-6-7-23-21-5-4-18-14-24(2,28)10-8-19(18)20(21)9-11-25(22,23)3/h4,12-13,16,19-23,28H,1,5-11,14-15H2,2-3H3/t19-,20+,21+,22+,23-,24+,25+/m0/s1
• InChIKey: VXDFKKALDRJXDR-VQCHMSJISA-N
• XLogP: 5.38
• TPSA: 38.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.58
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,8R,9S,10R,13S,14S,17S)-17-(3-imidazol-1-ylprop-1-en-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3R,8R,9S,10R,13S,14S,17S)-17-(3-imidazol-1-ylprop-1-en-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 118442618) is (3R,8R,9S,10R,13S,14S,17S)-17-(3-imidazol-1-ylprop-1-en-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3R,8R,9S,10R,13S,14S,17S)-17-(3-imidazol-1-ylprop-1-en-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3R,8R,9S,10R,13S,14S,17S)-17-(3-imidazol-1-ylprop-1-en-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C(Cn1ccnc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.

What is the InChIKey of (3R,8R,9S,10R,13S,14S,17S)-17-(3-imidazol-1-ylprop-1-en-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is VXDFKKALDRJXDR-VQCHMSJISA-N. The full InChI is InChI=1S/C25H36N2O/c1-17(15-27-13-12-26-16-27)22-6-7-23-21-5-4-18-14-24(2,28)10-8-19(18)20(21)9-11-25(22,23)3/h4,12-13,16,19-23,28H,1,5-11,14-15H2,2-3H3/t19-,20+,21+,22+,23-,24+,25+/m0/s1.

What are the key properties of (3R,8R,9S,10R,13S,14S,17S)-17-(3-imidazol-1-ylprop-1-en-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3R,8R,9S,10R,13S,14S,17S)-17-(3-imidazol-1-ylprop-1-en-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 380.58 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8R,9S,10R,13S,14S,17S)-17-(3-imidazol-1-ylprop-1-en-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 118442618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).