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 87178837

IUPACN-[(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@]12CCC(=NO)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/t19-,20-,21-,25-,26-/m0/s1
InChIKeyACBMPZRTBKJNKP-HKGZJRCASA-N
MW401.55 g/mol
LogP6.28
Rot. Bonds1

About 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

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 87178837) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is 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 NameN-[(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 CID87178837
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC NameN-[(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@]12CCC(=NO)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/t19-,20-,21-,25-,26-/m0/s1
InChIKeyACBMPZRTBKJNKP-HKGZJRCASA-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'}

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Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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@]12CCC(=NO)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12.
What is the InChIKey of 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-HKGZJRCASA-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/t19-,20-,21-,25-,26-/m0/s1.
What are the key properties of 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?
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 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 87178837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).