ChemSpider 2D Image | (1S,3S,4S)-1,2,4-Triacetoxy-5-cyano-7-hydroxy-3-methyl-6,11-dioxo-2,3,4,5,6,11-hexahydro-1H-benzo[b]carbazol-4-yl 2-methylpropanoate | C28H26N2O11

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

  • Molecular FormulaC28H26N2O11
  • Average mass566.513 Da
  • Monoisotopic mass566.153687 Da
  • ChemSpider ID114529
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






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

(1S,3S,4S)-1,2,4-Triacetoxy-5-cyan-7-hydroxy-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,4S)-1,2,4-Triacetoxy-5-cyano-7-hydroxy-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,4S)-1,2,4-triacétoxy-5-cyano-7-hydroxy-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,4S)-1,2,4-tris(acetyloxy)-5-cyano-2,3,4,5,6,11-hexahydro-7-hydroxy-3-methyl-6,11-dioxo-1H-benzo[b]carbazol-4-yl ester [ACD/Index Name]
(1S,3S,4S)-1,2,4-TRIS(ACETYLOXY)-5-CYANO-7-HYDROXY-3-METHYL-6,11-DIOXO-1H,2H,3H,4H,5H,6H,11H-BENZO[B]CARBAZOL-4-YL 2-METHYLPROPANOATE
(1S,3S,4S)-1,2,4-TRIS(ACETYLOXY)-5-CYANO-7-HYDROXY-3-METHYL-6,11-DIOXO-1H,2H,3H-BENZO[B]CARBAZOL-4-YL 2-METHYLPROPANOATE
120901-48-6 [RN]
3-O-Isobutyrylkinamycin C
Propanoic acid, 2-methyl-, 1,2,4-tris(acetyloxy)-5-cyano-2,3,4,5,6,11-hexahydro-7-hydroxy-3-methyl-6,11-dioxo-1H-benzo(b)carbazol-4-yl ester, (1S-(1α,2β,3α,4α))-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 712.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.9±3.0 kJ/mol
Flash Point: 384.9±35.7 °C
Index of Refraction: 1.641
Molar Refractivity: 138.2±0.5 cm3
#H bond acceptors: 13
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 448.25
ACD/KOC (pH 5.5): 2641.00
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 39.19
ACD/KOC (pH 7.4): 230.91
Polar Surface Area: 188 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 55.1±7.0 dyne/cm
Molar Volume: 383.1±7.0 cm3

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