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

C28H36N2O2 — CID 118498162

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

1-[16-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 118498162) has the molecular formula C28H36N2O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 1-[16-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 1-[16-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 118498162
• Molecular Formula: C28H36N2O2
• Molecular Weight: 432.61 g/mol
• Exact Mass: 432.28
• IUPAC Name: 1-[16-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CC(=O)C1C(n2cnc3ccccc32)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C
• InChI: InChI=1S/C28H36N2O2/c1-17(31)26-25(30-16-29-23-6-4-5-7-24(23)30)15-22-20-9-8-18-14-19(32)10-12-27(18,2)21(20)11-13-28(22,26)3/h4-8,16,19-22,25-26,32H,9-15H2,1-3H3
• InChIKey: IJDLPHKZESOSBT-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.61
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[16-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 118498162) is 1-[16-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

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

The canonical SMILES for 1-[16-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)C1C(n2cnc3ccccc32)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C.

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

The InChIKey is IJDLPHKZESOSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O2/c1-17(31)26-25(30-16-29-23-6-4-5-7-24(23)30)15-22-20-9-8-18-14-19(32)10-12-27(18,2)21(20)11-13-28(22,26)3/h4-8,16,19-22,25-26,32H,9-15H2,1-3H3.

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

1-[16-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 432.61 g/mol, XLogP of 5.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[16-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 118498162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).