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

C33H38N2O — CID 155569364

IUPAC1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
SMILESC[C@]12CC[C@H](OCc3ccccc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIInChI=1S/C33H38N2O/c1-32-18-16-25(36-21-23-8-4-3-5-9-23)20-24(32)12-13-26-27-14-15-31(33(27,2)19-17-28(26)32)35-22-34-29-10-6-7-11-30(29)35/h3-12,15,22,25-28H,13-14,16-21H2,1-2H3/t25-,26-,27-,28-,32-,33-/m0/s1
InChIKeyNXQFSRYKPZJBHF-VJPGGQIVSA-N
MW478.68 g/mol
LogP8.04
Rot. Bonds4

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

1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole (PubChem CID 155569364) has the molecular formula C33H38N2O and a molecular weight of 478.68 g/mol. Its IUPAC name is 1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole.

Molecular Properties

Compound Name1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
PubChem CID155569364
Molecular FormulaC33H38N2O
Molecular Weight478.68 g/mol
Exact Mass478.30
IUPAC Name1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
SMILESC[C@]12CC[C@H](OCc3ccccc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIInChI=1S/C33H38N2O/c1-32-18-16-25(36-21-23-8-4-3-5-9-23)20-24(32)12-13-26-27-14-15-31(33(27,2)19-17-28(26)32)35-22-34-29-10-6-7-11-30(29)35/h3-12,15,22,25-28H,13-14,16-21H2,1-2H3/t25-,26-,27-,28-,32-,33-/m0/s1
InChIKeyNXQFSRYKPZJBHF-VJPGGQIVSA-N
XLogP8.04
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole?
The IUPAC name of 1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole (CID 155569364) is 1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-phenylmethoxy-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,8R,9S,10R,13S,14S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole?
The canonical SMILES for 1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole is C[C@]12CC[C@H](OCc3ccccc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12.
What is the InChIKey of 1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole?
The InChIKey is NXQFSRYKPZJBHF-VJPGGQIVSA-N. The full InChI is InChI=1S/C33H38N2O/c1-32-18-16-25(36-21-23-8-4-3-5-9-23)20-24(32)12-13-26-27-14-15-31(33(27,2)19-17-28(26)32)35-22-34-29-10-6-7-11-30(29)35/h3-12,15,22,25-28H,13-14,16-21H2,1-2H3/t25-,26-,27-,28-,32-,33-/m0/s1.
What are the key properties of 1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole?
1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole has a molecular weight of 478.68 g/mol, XLogP of 8.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole is sourced from PubChem (CID 155569364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).