(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

C27H33N3O — CID 71734918

IUPAC(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
SMILESCO/N=C1/C=C2CC[C@@H]3[C@H](CC[C@]4(C)C(n5cnc6ccccc65)=CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C27H33N3O/c1-26-14-12-19(29-31-3)16-18(26)8-9-20-21-10-11-25(27(21,2)15-13-22(20)26)30-17-28-23-6-4-5-7-24(23)30/h4-7,11,16-17,20-22H,8-10,12-15H2,1-3H3/b29-19+/t20-,21-,22-,26-,27-/m0/s1
InChIKeyXNIJZQMGGVARSK-JGFCEHDISA-N
MW415.58 g/mol
LogP6.45
Rot. Bonds2

About (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

(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 (PubChem CID 71734918) has the molecular formula C27H33N3O and a molecular weight of 415.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71734918
Molecular FormulaC27H33N3O
Molecular Weight415.58 g/mol
Exact Mass415.26
IUPAC Name(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
SMILESCO/N=C1/C=C2CC[C@@H]3[C@H](CC[C@]4(C)C(n5cnc6ccccc65)=CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C27H33N3O/c1-26-14-12-19(29-31-3)16-18(26)8-9-20-21-10-11-25(27(21,2)15-13-22(20)26)30-17-28-23-6-4-5-7-24(23)30/h4-7,11,16-17,20-22H,8-10,12-15H2,1-3H3/b29-19+/t20-,21-,22-,26-,27-/m0/s1
InChIKeyXNIJZQMGGVARSK-JGFCEHDISA-N
XLogP6.45
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 56.45
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)-N-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO/N=C1/C=C2CC[C@@H]3[C@H](CC[C@]4(C)C(n5cnc6ccccc65)=CC[C@@H]34)[C@@]2(C)CC1.
What is the InChIKey of (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?
The InChIKey is XNIJZQMGGVARSK-JGFCEHDISA-N. The full InChI is InChI=1S/C27H33N3O/c1-26-14-12-19(29-31-3)16-18(26)8-9-20-21-10-11-25(27(21,2)15-13-22(20)26)30-17-28-23-6-4-5-7-24(23)30/h4-7,11,16-17,20-22H,8-10,12-15H2,1-3H3/b29-19+/t20-,21-,22-,26-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 415.58 g/mol, XLogP of 6.45, 2 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)-N-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-imine is sourced from PubChem (CID 71734918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).