(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

C33H37N3O — CID 71734919

IUPAC(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
SMILESC[C@]12CC/C(=N\OCc3ccccc3)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIInChI=1S/C33H37N3O/c1-32-18-16-25(35-37-21-23-8-4-3-5-9-23)20-24(32)12-13-26-27-14-15-31(33(27,2)19-17-28(26)32)36-22-34-29-10-6-7-11-30(29)36/h3-11,15,20,22,26-28H,12-14,16-19,21H2,1-2H3/b35-25+/t26-,27-,28-,32-,33-/m0/s1
InChIKeyDZGDNFQIBANUCE-QSQSUAOFSA-N
MW491.68 g/mol
LogP8.02
Rot. Bonds4

About (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

(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 (PubChem CID 71734919) has the molecular formula C33H37N3O and a molecular weight of 491.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71734919
Molecular FormulaC33H37N3O
Molecular Weight491.68 g/mol
Exact Mass491.29
IUPAC Name(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
SMILESC[C@]12CC/C(=N\OCc3ccccc3)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIInChI=1S/C33H37N3O/c1-32-18-16-25(35-37-21-23-8-4-3-5-9-23)20-24(32)12-13-26-27-14-15-31(33(27,2)19-17-28(26)32)36-22-34-29-10-6-7-11-30(29)36/h3-11,15,20,22,26-28H,12-14,16-19,21H2,1-2H3/b35-25+/t26-,27-,28-,32-,33-/m0/s1
InChIKeyDZGDNFQIBANUCE-QSQSUAOFSA-N
XLogP8.02
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 58.02
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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC/C(=N\OCc3ccccc3)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-phenylmethoxy-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-imine?
The InChIKey is DZGDNFQIBANUCE-QSQSUAOFSA-N. The full InChI is InChI=1S/C33H37N3O/c1-32-18-16-25(35-37-21-23-8-4-3-5-9-23)20-24(32)12-13-26-27-14-15-31(33(27,2)19-17-28(26)32)36-22-34-29-10-6-7-11-30(29)36/h3-11,15,20,22,26-28H,12-14,16-19,21H2,1-2H3/b35-25+/t26-,27-,28-,32-,33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 491.68 g/mol, XLogP of 8.02, 4 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-phenylmethoxy-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-imine is sourced from PubChem (CID 71734919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).