17-(5,5-diphenylpent-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol

C36H46O — CID 4619455

About 17-(5,5-diphenylpent-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol

17-(5,5-diphenylpent-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol (PubChem CID 4619455) has the molecular formula C36H46O and a molecular weight of 494.76 g/mol. Its IUPAC name is 17-(5,5-diphenylpent-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol.

Molecular Properties

• Compound Name: 17-(5,5-diphenylpent-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol
• PubChem CID: 4619455
• Molecular Formula: C36H46O
• Molecular Weight: 494.76 g/mol
• Exact Mass: 494.35
• IUPAC Name: 17-(5,5-diphenylpent-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol
• SMILES: CC(CC=C(c1ccccc1)c1ccccc1)C1CCC2C3CC=C4CCCC(O)C4(C)C3CCC12C
• InChI: InChI=1S/C36H46O/c1-25(17-19-29(26-11-6-4-7-12-26)27-13-8-5-9-14-27)31-21-22-32-30-20-18-28-15-10-16-34(37)36(28,3)33(30)23-24-35(31,32)2/h4-9,11-14,18-19,25,30-34,37H,10,15-17,20-24H2,1-3H3
• InChIKey: YTKFJFURRMATBD-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.76
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(5,5-diphenylpent-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol?

The IUPAC name of 17-(5,5-diphenylpent-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol (CID 4619455) is 17-(5,5-diphenylpent-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol.

What is the SMILES notation for 17-(5,5-diphenylpent-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol?

The canonical SMILES for 17-(5,5-diphenylpent-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol is CC(CC=C(c1ccccc1)c1ccccc1)C1CCC2C3CC=C4CCCC(O)C4(C)C3CCC12C.

What is the InChIKey of 17-(5,5-diphenylpent-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol?

The InChIKey is YTKFJFURRMATBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O/c1-25(17-19-29(26-11-6-4-7-12-26)27-13-8-5-9-14-27)31-21-22-32-30-20-18-28-15-10-16-34(37)36(28,3)33(30)23-24-35(31,32)2/h4-9,11-14,18-19,25,30-34,37H,10,15-17,20-24H2,1-3H3.

What are the key properties of 17-(5,5-diphenylpent-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol?

17-(5,5-diphenylpent-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol has a molecular weight of 494.76 g/mol, XLogP of 9.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(5,5-diphenylpent-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol is sourced from PubChem (CID 4619455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).