ChemSpider 2D Image | (1S,3S,4R)-1,2-Diacetoxy-5-cyano-3,7-dihydroxy-3-methyl-6,11-dioxo-2,3,4,5,6,11-hexahydro-1H-benzo[b]carbazol-4-yl 2-methylpropanoate | C26H24N2O10

(1S,3S,4R)-1,2-Diacetoxy-5-cyano-3,7-dihydroxy-3-methyl-6,11-dioxo-2,3,4,5,6,11-hexahydro-1H-benzo[b]carbazol-4-yl 2-methylpropanoate

  • Molecular FormulaC26H24N2O10
  • Average mass524.476 Da
  • Monoisotopic mass524.143066 Da
  • ChemSpider ID114530

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(1S,3S,4R)-1,2-Diacetoxy-5-cyan-3,7-dihydroxy-3-methyl-6,11-dioxo-2,3,4,5,6,11-hexahydro-1H-benzo[b]carbazol-4-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
(1S,3S,4R)-1,2-Diacetoxy-5-cyano-3,7-dihydroxy-3-methyl-6,11-dioxo-2,3,4,5,6,11-hexahydro-1H-benzo[b]carbazol-4-yl 2-methylpropanoate [ACD/IUPAC Name]
2-Méthylpropanoate de (1S,3S,4R)-1,2-diacétoxy-5-cyano-3,7-dihydroxy-3-méthyl-6,11-dioxo-2,3,4,5,6,11-hexahydro-1H-benzo[b]carbazol-4-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, (1S,3S,4R)-1,2-bis(acetyloxy)-5-cyano-2,3,4,5,6,11-hexahydro-3,7-dihydroxy-3-methyl-6,11-dioxo-1H-benzo[b]carbazol-4-yl ester [ACD/Index Name]
(1S,3S,4R)-1,2-BIS(ACETYLOXY)-5-CYANO-3,7-DIHYDROXY-3-METHYL-6,11-DIOXO-1H,2H,3H,4H,5H,6H,11H-BENZO[B]CARBAZOL-4-YL 2-METHYLPROPANOATE
(1S,3S,4R)-1,2-BIS(ACETYLOXY)-5-CYANO-3,7-DIHYDROXY-3-METHYL-6,11-DIOXO-1H,2H,4H-BENZO[B]CARBAZOL-4-YL 2-METHYLPROPANOATE
120901-49-7 [RN]
4-Deacetyl-4-O-isobutyrylkinamycin C
Propanoic acid, 2-methyl-, 1,2-bis(acetyloxy)-5-cyano-2,3,4,5,6,11-hexahydro-3,7-dihydroxy-3-methyl-6,11-dioxo-1H-benzo(b)carbazol-4-yl ester, (1S-(1-α,2-β,3-α,4-α))-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 720.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.4±3.0 kJ/mol
Flash Point: 389.2±35.7 °C
Index of Refraction: 1.662
Molar Refractivity: 127.8±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 94.63
ACD/KOC (pH 5.5): 869.59
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 8.71
ACD/KOC (pH 7.4): 80.07
Polar Surface Area: 182 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 58.4±7.0 dyne/cm
Molar Volume: 345.5±7.0 cm3

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