(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

C26H31N3O — CID 71733713

IUPAC(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
SMILESC[C@]12CC/C(=N/O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIInChI=1S/C26H31N3O/c1-25-13-11-18(28-30)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)29-16-27-22-5-3-4-6-23(22)29/h3-6,10,15-16,19-21,30H,7-9,11-14H2,1-2H3/b28-18-/t19-,20-,21-,25-,26-/m0/s1
InChIKeyACBMPZRTBKJNKP-JNAZPCGGSA-N
MW401.55 g/mol
LogP6.28
Rot. Bonds1

About (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

(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 (PubChem CID 71733713) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71733713
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name(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
SMILESC[C@]12CC/C(=N/O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIInChI=1S/C26H31N3O/c1-25-13-11-18(28-30)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)29-16-27-22-5-3-4-6-23(22)29/h3-6,10,15-16,19-21,30H,7-9,11-14H2,1-2H3/b28-18-/t19-,20-,21-,25-,26-/m0/s1
InChIKeyACBMPZRTBKJNKP-JNAZPCGGSA-N
XLogP6.28
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

Galeterone
CID 11188409
5,6-dimethyl-1-((4-methylphenyl)methyl)-1H-1,3-benzodiazole
CID 962387
1-(2-phenylethyl)-1H-benzimidazole
CID 409927
1-(2-Methyl-benzyl)-1H-benzoimidazole
CID 571156
1-(mesitylmethyl)-1H-benzimidazole
CID 955210
1,3-dibenzyl-1H-benzo[d]imidazol-3-ium chloride
CID 2933784
1-Benzyl-3-(2-methylprop-2-enyl)benzimidazol-1-ium chloride
CID 16239411
2-(2,2-dimethylpropyl)-1-(2-phenylethyl)-1H-benzimidazole
CID 1303914
1-[(4-Methylphenyl)methyl]benzimidazole
CID 867617
1-[(3-Methylphenyl)methyl]benzimidazole
CID 886929
2-Benzyl-1-[(2-methylphenyl)methyl]benzimidazole
CID 1309483
(3S,10R,13S)-17-Benzoimidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11440648

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC/C(=N/O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is ACBMPZRTBKJNKP-JNAZPCGGSA-N. The full InChI is InChI=1S/C26H31N3O/c1-25-13-11-18(28-30)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)29-16-27-22-5-3-4-6-23(22)29/h3-6,10,15-16,19-21,30H,7-9,11-14H2,1-2H3/b28-18-/t19-,20-,21-,25-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 401.55 g/mol, XLogP of 6.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71733713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).