ChemSpider 2D Image | 2-((3?,5R,6?)-3-(acetyloxy)cholestano(5,6-b)azirin-1'(6H)-yl)-1H-isoindole-1,3(2H)-dione | C37H52N2O4

2-((3?,5R,6?)-3-(acetyloxy)cholestano(5,6-b)azirin-1'(6H)-yl)-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC37H52N2O4
  • Average mass588.820 Da
  • Monoisotopic mass588.392700 Da
  • ChemSpider ID129846

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(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-methyl-2-heptanyl]hexadecahydro-2H-cyclopenta[1,2]phenanthro[8a,9-b]aziren-3-yl acetate [ACD/IUPAC Name]
(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-methyl-2-heptanyl]hexadecahydro-2H-cyclopenta[1,2]phenanthro[8a,9-b]aziren-3-yl-acetat [German] [ACD/IUPAC Name]
118517-20-7 [RN]
1H-Isoindole-1,3(2H)-dione, 2-[(3S,4aR,5aS,6aS,6bS,9R,9aR,11aS,11bR)-3-(acetyloxy)-9-[(1R)-1,5-dimethylhexyl]hexadecahydro-9a,11b-dimethyl-5H-cyclopenta[1,2]phenanthro[8a,9-b]azirin-5-yl]- [ACD/Index Name]
2-((3?,5R,6?)-3-(acetyloxy)cholestano(5,6-b)azirin-1'(6H)-yl)-1H-isoindole-1,3(2H)-dione
Acétate de (3S,4aR,5aS,6aS,6bS,9R,9aR,11aS,11bR)-5-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-9a,11b-diméthyl-9-[(2R)-6-méthyl-2-heptanyl]hexadécahydro-2H-cyclopenta[1,2]phénanthro[8a,9-b]azirén-3-yle [French] [ACD/IUPAC Name]
1H-Isoindole-1,3(2H)-dione, 2-((3-β,5R,6-β)-3-(acetyloxy)cholestano(5,6-b)azirin-1'(6H)-yl)-
2-((3β,5R,6β)-3-(ACETYLOXY)CHOLESTANO(5,6-B)AZIRIN-1'(6H)-YL)-1H-ISOINDOLE-1,3(2H)-DIONE
3-Acetoxycholestanol(5,6-b)(N-phthalimido)aziridine
3-ACETOXYCHOLESTANOL[5,6-B](N-PHTHALIMIDO)AZIRIDINE
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1LMG3ZH49K [DBID]
CCRIS 5352 [DBID]
UNII:1LMG3ZH49K [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 652.7±57.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 348.5±32.1 °C
Index of Refraction: 1.592
Molar Refractivity: 167.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 8.95
ACD/LogD (pH 5.5): 8.10
ACD/BCF (pH 5.5): 845774.69
ACD/KOC (pH 5.5): 608553.00
ACD/LogD (pH 7.4): 8.10
ACD/BCF (pH 7.4): 845774.69
ACD/KOC (pH 7.4): 608553.00
Polar Surface Area: 67 Å2
Polarizability: 66.5±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 495.5±5.0 cm3

Click to predict properties on the Chemicalize site


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