ChemSpider 2D Image | 4-[(3aS,6R,11aS,11bR)-6-(3-Allyl-2-hydroxyphenyl)-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]-2-hydroxybenzoic acid | C33H27NO8

4-[(3aS,6R,11aS,11bR)-6-(3-Allyl-2-hydroxyphenyl)-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]-2-hydroxybenzoic acid

  • Molecular FormulaC33H27NO8
  • Average mass565.569 Da
  • Monoisotopic mass565.173645 Da
  • ChemSpider ID5097479

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

4-[(3aS,6R,11aS,11bR)-6-(3-Allyl-2-hydroxyphenyl)-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]-2-hydroxybenzoesäure [German] [ACD/IUPAC Name]
4-[(3aS,6R,11aS,11bR)-6-(3-Allyl-2-hydroxyphenyl)-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]-2-hydroxybenzoic acid [ACD/IUPAC Name]
Acide 4-[(3aS,6R,11aS,11bR)-6-(3-allyl-2-hydroxyphényl)-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]-2-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(3aS,6R,11aS,11bR)-1,3,3a,4,6,7,10,11,11a,11b-decahydro-6-[2-hydroxy-3-(2-propen-1-yl)phenyl]-8-methyl-1,3,7,10-tetraoxo-2H-naphth[2,3-e]isoindol-2-yl]-2-hydroxy- [ACD/Index Name]
DAP1_028374

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

Density: 1.5±0.1 g/cm3
Boiling Point: 832.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.8±3.0 kJ/mol
Flash Point: 457.3±34.3 °C
Index of Refraction: 1.724
Molar Refractivity: 148.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 3.32
ACD/KOC (pH 5.5): 12.47
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 1.80
ACD/KOC (pH 7.4): 6.76
Polar Surface Area: 149 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 82.8±5.0 dyne/cm
Molar Volume: 373.3±5.0 cm3

Click to predict properties on the Chemicalize site


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