1-[(3S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole

C27H34N2 — CID 129049271

About 1-[(3S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole

1-[(3S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole (PubChem CID 129049271) has the molecular formula C27H34N2 and a molecular weight of 386.58 g/mol. Its IUPAC name is 1-[(3S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole.

Molecular Properties

• Compound Name: 1-[(3S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
• PubChem CID: 129049271
• Molecular Formula: C27H34N2
• Molecular Weight: 386.58 g/mol
• Exact Mass: 386.27
• IUPAC Name: 1-[(3S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
• SMILES: C[C@H]1CCC2(C)C(=CCC3C2CCC2(C)C(n4cnc5ccccc54)=CCC32)C1
• InChI: InChI=1S/C27H34N2/c1-18-12-14-26(2)19(16-18)8-9-20-21-10-11-25(27(21,3)15-13-22(20)26)29-17-28-23-6-4-5-7-24(23)29/h4-8,11,17-18,20-22H,9-10,12-16H2,1-3H3/t18-,20?,21?,22?,26?,27?/m0/s1
• InChIKey: BFTWLHHMYOVBOA-PCKUWHFASA-N
• XLogP: 7.09
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.58
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
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 1-[(3S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole?

The IUPAC name of 1-[(3S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole (CID 129049271) is 1-[(3S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole.

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

The canonical SMILES for 1-[(3S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole is C[C@H]1CCC2(C)C(=CCC3C2CCC2(C)C(n4cnc5ccccc54)=CCC32)C1.

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

The InChIKey is BFTWLHHMYOVBOA-PCKUWHFASA-N. The full InChI is InChI=1S/C27H34N2/c1-18-12-14-26(2)19(16-18)8-9-20-21-10-11-25(27(21,3)15-13-22(20)26)29-17-28-23-6-4-5-7-24(23)29/h4-8,11,17-18,20-22H,9-10,12-16H2,1-3H3/t18-,20?,21?,22?,26?,27?/m0/s1.

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

1-[(3S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole has a molecular weight of 386.58 g/mol, XLogP of 7.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole is sourced from PubChem (CID 129049271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).