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

C29H34N4 — CID 85468997

IUPAC1-[(3S,8R,9S,10R,13S,14S)-3-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
SMILESC[C@]12CC[C@H](n3ccnc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIInChI=1S/C29H34N4/c1-28-13-11-21(32-16-15-30-18-32)17-20(28)7-8-22-23-9-10-27(29(23,2)14-12-24(22)28)33-19-31-25-5-3-4-6-26(25)33/h3-7,10,15-16,18-19,21-24H,8-9,11-14,17H2,1-2H3/t21-,22-,23-,24-,28-,29-/m0/s1
InChIKeyLKIKZGJOIUJYGD-IRGTZXILSA-N
MW438.62 g/mol
LogP6.89
Rot. Bonds2

About 1-[(3S,8R,9S,10R,13S,14S)-3-imidazol-1-yl-10,13-dimethyl-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)-3-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole (PubChem CID 85468997) has the molecular formula C29H34N4 and a molecular weight of 438.62 g/mol. Its IUPAC name is 1-[(3S,8R,9S,10R,13S,14S)-3-imidazol-1-yl-10,13-dimethyl-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)-3-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
PubChem CID85468997
Molecular FormulaC29H34N4
Molecular Weight438.62 g/mol
Exact Mass438.28
IUPAC Name1-[(3S,8R,9S,10R,13S,14S)-3-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
SMILESC[C@]12CC[C@H](n3ccnc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIInChI=1S/C29H34N4/c1-28-13-11-21(32-16-15-30-18-32)17-20(28)7-8-22-23-9-10-27(29(23,2)14-12-24(22)28)33-19-31-25-5-3-4-6-26(25)33/h3-7,10,15-16,18-19,21-24H,8-9,11-14,17H2,1-2H3/t21-,22-,23-,24-,28-,29-/m0/s1
InChIKeyLKIKZGJOIUJYGD-IRGTZXILSA-N
XLogP6.89
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3S,8R,9S,10R,13S,14S)-3-imidazol-1-yl-10,13-dimethyl-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)-3-imidazol-1-yl-10,13-dimethyl-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)-3-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole (CID 85468997) is 1-[(3S,8R,9S,10R,13S,14S)-3-imidazol-1-yl-10,13-dimethyl-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)-3-imidazol-1-yl-10,13-dimethyl-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)-3-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole is C[C@]12CC[C@H](n3ccnc3)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)-3-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole?
The InChIKey is LKIKZGJOIUJYGD-IRGTZXILSA-N. The full InChI is InChI=1S/C29H34N4/c1-28-13-11-21(32-16-15-30-18-32)17-20(28)7-8-22-23-9-10-27(29(23,2)14-12-24(22)28)33-19-31-25-5-3-4-6-26(25)33/h3-7,10,15-16,18-19,21-24H,8-9,11-14,17H2,1-2H3/t21-,22-,23-,24-,28-,29-/m0/s1.
What are the key properties of 1-[(3S,8R,9S,10R,13S,14S)-3-imidazol-1-yl-10,13-dimethyl-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)-3-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole has a molecular weight of 438.62 g/mol, XLogP of 6.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,8R,9S,10R,13S,14S)-3-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole is sourced from PubChem (CID 85468997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).