ChemSpider 2D Image | (1S,2R,3S,4R)-1-Acetoxy-5-cyano-3,7-dihydroxy-3-methyl-6,11-dioxo-2,3,4,5,6,11-hexahydro-1H-benzo[b]carbazole-2,4-diyl bis(2-methylpropanoate) | C28H28N2O10

(1S,2R,3S,4R)-1-Acetoxy-5-cyano-3,7-dihydroxy-3-methyl-6,11-dioxo-2,3,4,5,6,11-hexahydro-1H-benzo[b]carbazole-2,4-diyl bis(2-methylpropanoate)

  • Molecular FormulaC28H28N2O10
  • Average mass552.529 Da
  • Monoisotopic mass552.174377 Da
  • ChemSpider ID116935

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,2R,3S,4R)-1-Acetoxy-5-cyan-3,7-dihydroxy-3-methyl-6,11-dioxo-2,3,4,5,6,11-hexahydro-1H-benzo[b]carbazol-2,4-diyl-bis(2-methylpropanoat) [German] [ACD/IUPAC Name]
(1S,2R,3S,4R)-1-Acetoxy-5-cyano-3,7-dihydroxy-3-methyl-6,11-dioxo-2,3,4,5,6,11-hexahydro-1H-benzo[b]carbazole-2,4-diyl bis(2-methylpropanoate) [ACD/IUPAC Name]
Bis(2-méthylpropanoate) de (1S,2R,3S,4R)-1-acétoxy-5-cyano-3,7-dihydroxy-3-méthyl-6,11-dioxo-2,3,4,5,6,11-hexahydro-1H-benzo[b]carbazole-2,4-diyle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, (1S,2R,3S,4R)-1-(acetyloxy)-5-cyano-2,3,4,5,6,11-hexahydro-3,7-dihydroxy-3-methyl-6,11-dioxo-1H-benzo[b]carbazole-2,4-diyl ester [ACD/Index Name]
(1S,2R,3S,4R)-1-(ACETYLOXY)-5-CYANO-3,7-DIHYDROXY-3-METHYL-2-[(2-METHYLPROPANOYL)OXY]-6,11-DIOXO-1H,2H,3H,4H,5H,6H,11H-BENZO[B]CARBAZOL-4-YL 2-METHYLPROPANOATE
(1S,2R,3S,4R)-1-(ACETYLOXY)-5-CYANO-3,7-DIHYDROXY-3-METHYL-2-[(2-METHYLPROPANOYL)OXY]-6,11-DIOXO-1H,2H,4H-BENZO[B]CARBAZOL-4-YL 2-METHYLPROPANOATE
142383-42-4 [RN]
A 83016A
A83016A
A-83016A
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 726.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.4±3.0 kJ/mol
Flash Point: 393.4±35.7 °C
Index of Refraction: 1.647
Molar Refractivity: 136.8±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 508.40
ACD/KOC (pH 5.5): 2894.01
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 45.71
ACD/KOC (pH 7.4): 260.21
Polar Surface Area: 182 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 54.7±7.0 dyne/cm
Molar Volume: 376.6±7.0 cm3

Click to predict properties on the Chemicalize site


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