3beta-Chloro-5alpha-cholestano(5,6-b)-N-phthalimidoaziridine

Substructure search Find similar structures

Basic information

CAS: 118517-21-8
Standard SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4N(N5C(=O)c6ccccc6C5=O)[C@@]45C[C@@H](Cl)CC[C@]5(C)[C@H]3CC[C@]12C
InChIKey: RCQVCZWDZMGIJP-PTALFMFVSA-N
Molecular formula: C35H49ClN2O2
Average molar mass: 565.2 g/mol
Monoisotopic mass: 564.3482565

Names & identifiers

Preferred name: 3beta-Chloro-5alpha-cholestano(5,6-b)-N-phthalimidoaziridine
IUPAC: 2-[(1S,2R,5S,7R,9S,11S,12S,15R,16R)-5-chloro-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-azapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-8-yl]isoindole-1,3-dione

Names & synonyms

3beta-Chloro-5alpha-cholestano(5,6-b)-N-phthalimidoaziridineC7FY2ZEZ7H118517-21-8CCRIS 53513BETA-CHLORO-5ALPHA-CHOLESTANO[5,6-B]-N-PHTHALIMIDOAZIRIDINEUNII-C7FY2ZEZ7HDTXSID20922699Q278965575alpha)-(3beta3-chloro-5-cholestano(5,6-b)-N-phthalimidoaziridine3-Chloro-5-cholestano(5,6-b)-N-phthalimidoaziridine, (3beta, 5alpha)-3-CHLORO-5-CHOLESTANO(5,6-B)-N-PHTHALIMIDOAZIRIDINE, (3.BETA., 5.ALPHA.)-1H-ISOINDOLE-1,3(2H)-DIONE, 2-((3.BETA.,5R,6.BETA.)-3-CHLOROCHOLESTANO(5,6-B)AZIRIN-1'(6H)-YL)-

Show more names

2-[3-Chloro-9a,11b-dimethyl-9-(6-methylheptan-2-yl)hexadecahydro-5H-cyclopenta[1,2]phenanthro[8a,9-b]aziren-5-yl]-1H-isoindole-1,3(2H)-dione2-{(3S,4aR,5aS,6aS,6bS,9R,9aR,11aS,11bR)-3-Chloro-9a,11b-dimethyl-9-[(2R)-6-methylheptan-2-yl]hexadecahydro-5H-cyclopenta[1,2]phenanthro[8a,9-b]azirin-5-yl}-1H-isoindole-1,3(2H)-dione

Database identifiers

CAS: 118517-21-8

Properties

Computed structural properties

XLogP: 10.3
Topological polar surface area: 40.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 40
Formal charge: 0
Complexity: 1,020

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…