(3S,8R,9S,10R,13S,14S)-17-benzo[f]benzimidazol-3-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C30H34N2O — CID 71734755

About (3S,8R,9S,10R,13S,14S)-17-benzo[f]benzimidazol-3-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8R,9S,10R,13S,14S)-17-benzo[f]benzimidazol-3-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 71734755) has the molecular formula C30H34N2O and a molecular weight of 438.62 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S)-17-benzo[f]benzimidazol-3-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8R,9S,10R,13S,14S)-17-benzo[f]benzimidazol-3-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 71734755
• Molecular Formula: C30H34N2O
• Molecular Weight: 438.62 g/mol
• Exact Mass: 438.27
• IUPAC Name: (3S,8R,9S,10R,13S,14S)-17-benzo[f]benzimidazol-3-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4cc5ccccc5cc43)=CC[C@@H]12
• InChI: InChI=1S/C30H34N2O/c1-29-13-11-22(33)17-21(29)7-8-23-24-9-10-28(30(24,2)14-12-25(23)29)32-18-31-26-15-19-5-3-4-6-20(19)16-27(26)32/h3-7,10,15-16,18,22-25,33H,8-9,11-14,17H2,1-2H3/t22-,23-,24-,25-,29-,30-/m0/s1
• InChIKey: GIZKEXBZQCDPAD-OPXRDTOJSA-N
• XLogP: 6.96
• TPSA: 38.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.62
LogP ≤ 5	6.96
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 (3S,8R,9S,10R,13S,14S)-17-benzo[f]benzimidazol-3-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8R,9S,10R,13S,14S)-17-benzo[f]benzimidazol-3-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 71734755) is (3S,8R,9S,10R,13S,14S)-17-benzo[f]benzimidazol-3-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,8R,9S,10R,13S,14S)-17-benzo[f]benzimidazol-3-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4cc5ccccc5cc43)=CC[C@@H]12.

What is the InChIKey of (3S,8R,9S,10R,13S,14S)-17-benzo[f]benzimidazol-3-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is GIZKEXBZQCDPAD-OPXRDTOJSA-N. The full InChI is InChI=1S/C30H34N2O/c1-29-13-11-22(33)17-21(29)7-8-23-24-9-10-28(30(24,2)14-12-25(23)29)32-18-31-26-15-19-5-3-4-6-20(19)16-27(26)32/h3-7,10,15-16,18,22-25,33H,8-9,11-14,17H2,1-2H3/t22-,23-,24-,25-,29-,30-/m0/s1.

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

(3S,8R,9S,10R,13S,14S)-17-benzo[f]benzimidazol-3-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 438.62 g/mol, XLogP of 6.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9S,10R,13S,14S)-17-benzo[f]benzimidazol-3-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 71734755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).