ChemSpider 2D Image | 3-{(3aS,6S,11aS,11bR)-6-[2-(4-Hydroxy-3-methoxyphenyl)vinyl]-8-methyl-1,3,7,10-tetraoxo-1,3,3a,4,6,7,10,11,11a,11b-decahydro-2H-naphtho[2,3-e]isoindol-2-yl}benzoic acid | C33H27NO8

3-{(3aS,6S,11aS,11bR)-6-[2-(4-Hydroxy-3-methoxyphenyl)vinyl]-8-methyl-1,3,7,10-tetraoxo-1,3,3a,4,6,7,10,11,11a,11b-decahydro-2H-naphtho[2,3-e]isoindol-2-yl}benzoic acid

  • Molecular FormulaC33H27NO8
  • Average mass565.569 Da
  • Monoisotopic mass565.173645 Da
  • ChemSpider ID5098200

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3-{(3aS,6S,11aS,11bR)-6-[2-(4-Hydroxy-3-methoxyphenyl)vinyl]-8-methyl-1,3,7,10-tetraoxo-1,3,3a,4,6,7,10,11,11a,11b-decahydro-2H-naphtho[2,3-e]isoindol-2-yl}benzoesäure [German] [ACD/IUPAC Name]
3-{(3aS,6S,11aS,11bR)-6-[2-(4-Hydroxy-3-methoxyphenyl)vinyl]-8-methyl-1,3,7,10-tetraoxo-1,3,3a,4,6,7,10,11,11a,11b-decahydro-2H-naphtho[2,3-e]isoindol-2-yl}benzoic acid [ACD/IUPAC Name]
Acide 3-{(3aS,6S,11aS,11bR)-6-[2-(4-hydroxy-3-méthoxyphényl)vinyl]-8-méthyl-1,3,7,10-tétraoxo-1,3,3a,4,6,7,10,11,11a,11b-décahydro-2H-naphto[2,3-e]isoindol-2-yl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(3aS,6S,11aS,11bR)-1,3,3a,4,6,7,10,11,11a,11b-decahydro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-1,3,7,10-tetraoxo-2H-naphth[2,3-e]isoindol-2-yl]- [ACD/Index Name]
DAP1_029095

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

Density: 1.5±0.1 g/cm3
Boiling Point: 872.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.8±3.0 kJ/mol
Flash Point: 481.2±34.3 °C
Index of Refraction: 1.708
Molar Refractivity: 148.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 37.97
ACD/KOC (pH 5.5): 196.47
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 5.53
Polar Surface Area: 138 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 77.6±5.0 dyne/cm
Molar Volume: 380.5±5.0 cm3

Click to predict properties on the Chemicalize site


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