(E,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-N-phenoxy-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-imine

C32H35N3O — CID 71734917

IUPAC(E,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-N-phenoxy-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-imine
SMILESC[C@]12CC/C(=N\Oc3ccccc3)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIInChI=1S/C32H35N3O/c1-31-18-16-23(34-36-24-8-4-3-5-9-24)20-22(31)12-13-25-26-14-15-30(32(26,2)19-17-27(25)31)35-21-33-28-10-6-7-11-29(28)35/h3-11,15,20-21,25-27H,12-14,16-19H2,1-2H3/b34-23+/t25-,26-,27-,31-,32-/m0/s1
InChIKeyCDJFPGTUHPRGCF-NMGHUQOBSA-N
MW477.65 g/mol
LogP7.88
Rot. Bonds3

About (E,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-N-phenoxy-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-imine

(E,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-N-phenoxy-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-imine (PubChem CID 71734917) has the molecular formula C32H35N3O and a molecular weight of 477.65 g/mol. Its IUPAC name is (E,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-N-phenoxy-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-imine.

Molecular Properties

Compound Name(E,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-N-phenoxy-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-imine
PubChem CID71734917
Molecular FormulaC32H35N3O
Molecular Weight477.65 g/mol
Exact Mass477.28
IUPAC Name(E,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-N-phenoxy-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-imine
SMILESC[C@]12CC/C(=N\Oc3ccccc3)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIInChI=1S/C32H35N3O/c1-31-18-16-23(34-36-24-8-4-3-5-9-24)20-22(31)12-13-25-26-14-15-30(32(26,2)19-17-27(25)31)35-21-33-28-10-6-7-11-29(28)35/h3-11,15,20-21,25-27H,12-14,16-19H2,1-2H3/b34-23+/t25-,26-,27-,31-,32-/m0/s1
InChIKeyCDJFPGTUHPRGCF-NMGHUQOBSA-N
XLogP7.88
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-N-phenoxy-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-imine with MolForge

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Related Compounds

(8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 66850314
(NZ)-N-[(8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 71733713
N-[(8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 87178837
1-[(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
CID 118867913
(NE)-N-[(8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 71733712
(E,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-N-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-imine
CID 71734918
(E,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-N-phenylmethoxy-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-imine
CID 71734919
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
3-Methyl-3-hydroxy-17-(1H-benzimidazol-1-yl)-androsta-4,16-diene
CID 71734920
[(3R,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hypofluorite
CID 144187758
1-Benzyl-2-phenyl-1H-benzimidazole-4,4'-(cyclohexane-1,1-diyl)diphenol (1/1)
CID 139081365
ZINC;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylbenzimidazole
CID 139150485

Frequently Asked Questions

What is the IUPAC name of (E,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-N-phenoxy-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-imine?
The IUPAC name of (E,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-N-phenoxy-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-imine (CID 71734917) is (E,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-N-phenoxy-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-imine.
What is the SMILES notation for (E,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-N-phenoxy-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-imine?
The canonical SMILES for (E,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-N-phenoxy-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-imine is C[C@]12CC/C(=N\Oc3ccccc3)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12.
What is the InChIKey of (E,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-N-phenoxy-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-imine?
The InChIKey is CDJFPGTUHPRGCF-NMGHUQOBSA-N. The full InChI is InChI=1S/C32H35N3O/c1-31-18-16-23(34-36-24-8-4-3-5-9-24)20-22(31)12-13-25-26-14-15-30(32(26,2)19-17-27(25)31)35-21-33-28-10-6-7-11-29(28)35/h3-11,15,20-21,25-27H,12-14,16-19H2,1-2H3/b34-23+/t25-,26-,27-,31-,32-/m0/s1.
What are the key properties of (E,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-N-phenoxy-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-imine?
(E,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-N-phenoxy-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-imine has a molecular weight of 477.65 g/mol, XLogP of 7.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-N-phenoxy-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-imine is sourced from PubChem (CID 71734917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).