Basic information
- CAS
118517-20-7- Standard SMILES
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@@H]3N(N4C(=O)c5ccccc5C4=O)[C@@]32C1- InChIKey
YPVNQSYTFZVXIY-BENLHTCUSA-N- Molecular formula
- C37H52N2O4
- Average molar mass
- 588.8 g/mol
- Monoisotopic mass
- 588.39270814
Overview
structure given in first source
Names & identifiers
- Preferred name
- 3-Acetoxycholestanol(5,6-b)(N-phthalimido)aziridine
- IUPAC
- [(1S,2R,5S,7R,9S,11S,12S,15R,16R)-8-(1,3-dioxoisoindol-2-yl)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-azapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
- English name
- 3-acetoxycholestanol(5,6-b)(N-phthalimido)aziridine
- Molecular formula
- C37H52N2O4
- Molecular weight
- 588.82
Names & synonyms
118517-20-71LMG3ZH49K3-Acetoxycholestanol(5,6-b)(N-phthalimido)aziridine1H-Isoindole-1,3(2H)-dione, 2-((3-beta,5R,6-beta)-3-(acetyloxy)cholestano(5,6-b)azirin-1'(6H)-yl)-RefChem:9111023-ACPIA3 beta-acetoxy-N-phthalimido-5 alpha-cholestano(5,6-b)aziridine3beta-Acetoxy-5alpha-cholestano(5,6-b)-N-phthalimidoaziridineCCRIS 53523BETA-ACETOXY-5ALPHA-CHOLESTANO[5,6-B]-N-PHTHALIMIDOAZIRIDINE3-beta-Acetoxy-5alpha-cholestano(5,6-b)N-phthalimidoaziridineUNII-1LMG3ZH49K
Show more names
1H-Isoindole-1,3(2H)-dione, 2-[(3β,5R,6β)-3-(acetyloxy)cholestano[5,6-b]azirin-1'(6H)-yl]- (9CI)
DTXSID60922698[(1S,2R,5S,7R,9S,11S,12S,15R,16R)-8-(1,3-dioxoisoindol-2-yl)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-azapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetateQ27896540(3S,4aR,5aS,6aS,6bS,9R,9aR,11aS,11bR)-5-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-9a,11b-dimethyl-9-[(2R)-6-methylheptan-2-yl]hexadecahydro-2H-cyclopenta[1,2]phenanthro[8a,9-b]azirin-3-yl acetate1H-ISOINDOLE-1,3(2H)-DIONE, 2-((3.BETA.,5R,6.BETA.)-3-(ACETYLOXY)CHOLESTANO(5,6-B)AZIRIN-1'(6H)-YL)-1H-ISOINDOLE-1,3(2H)-DIONE, 2-((3B,5R,6B)-3-(ACETYLOXY)CHOLESTANO(5,6-B)AZIRIN-1'(6H)-YL)-2-((3.BETA.,5R,6.BETA.)-3-(ACETYLOXY)CHOLESTANO(5,6-B)AZIRIN-1'(6H)-YL)-1H-ISOINDOLE-1,3(2H)-DIONE2-((3beta,5R,6beta)-3-(acetyloxy)cholestano(5,6-b)azirin-1'(6H)-yl)-1H-isoindole-1,3(2H)-dione
Properties
Computed structural properties
- XLogP
- 9.6
- Topological polar surface area
- 66.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,130
Physicochemical properties
- FDA UNII
- 1 LMG3ZH49K · 1LMG3ZH49K
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
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Compound notes
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