3-benzyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

C26H34O2 — CID 11689396

About 3-benzyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

3-benzyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 11689396) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 3-benzyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: 3-benzyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 11689396
• Molecular Formula: C26H34O2
• Molecular Weight: 378.56 g/mol
• Exact Mass: 378.26
• IUPAC Name: 3-benzyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
• SMILES: CC12CCC3C(CC=C4CC(O)(Cc5ccccc5)CCC43C)C1CCC2=O
• InChI: InChI=1S/C26H34O2/c1-24-14-15-26(28,16-18-6-4-3-5-7-18)17-19(24)8-9-20-21-10-11-23(27)25(21,2)13-12-22(20)24/h3-8,20-22,28H,9-17H2,1-2H3
• InChIKey: GNZAMOPUNLVHMD-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.56
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of 3-benzyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 11689396) is 3-benzyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for 3-benzyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for 3-benzyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is CC12CCC3C(CC=C4CC(O)(Cc5ccccc5)CCC43C)C1CCC2=O.

What is the InChIKey of 3-benzyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?

The InChIKey is GNZAMOPUNLVHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O2/c1-24-14-15-26(28,16-18-6-4-3-5-7-18)17-19(24)8-9-20-21-10-11-23(27)25(21,2)13-12-22(20)24/h3-8,20-22,28H,9-17H2,1-2H3.

What are the key properties of 3-benzyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?

3-benzyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 378.56 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 11689396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).