ChemSpider 2D Image | 6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-Chloro-4-hydroxy-5-methoxyphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-1,3,3a,4,6,6a,7,10,10a,11,11a,11b-dodecahydro-2H-naphtho[2,3-e]isoindol-2-yl]hexanoic acid | C32H36ClNO8

6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-Chloro-4-hydroxy-5-methoxyphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-1,3,3a,4,6,6a,7,10,10a,11,11a,11b-dodecahydro-2H-naphtho[2,3-e]isoindol-2-yl]hexanoic acid

  • Molecular FormulaC32H36ClNO8
  • Average mass598.083 Da
  • Monoisotopic mass597.212952 Da
  • ChemSpider ID5098963

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

2H-Naphth[2,3-e]isoindole-2-hexanoic acid, 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,3a,4,6,6a,7,10,10a,11,11a,11b-dodecahydro-6a,8,9-trimethyl-1,3,7,10-tetraoxo-, (3aS,6R,6aS,10aR,11aS,11bR)- [ACD/Index Name]
6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-Chlor-4-hydroxy-5-methoxyphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-1,3,3a,4,6,6a,7,10,10a,11,11a,11b-dodecahydro-2H-naphtho[2,3-e]isoindol-2-yl]hexansäure [German] [ACD/IUPAC Name]
6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-Chloro-4-hydroxy-5-methoxyphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-1,3,3a,4,6,6a,7,10,10a,11,11a,11b-dodecahydro-2H-naphtho[2,3-e]isoindol-2-yl]hexanoic acid [ACD/IUPAC Name]
Acide 6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-chloro-4-hydroxy-5-méthoxyphényl)-6a,8,9-triméthyl-1,3,7,10-tétraoxo-1,3,3a,4,6,6a,7,10,10a,11,11a,11b-dodécahydro-2H-naphto[2,3-e]isoindol-2-yl]hexanoïque [French] [ACD/IUPAC Name]
DAP2_004023

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

Density: 1.4±0.1 g/cm3
Boiling Point: 780.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.1±3.0 kJ/mol
Flash Point: 425.5±32.9 °C
Index of Refraction: 1.628
Molar Refractivity: 152.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 125.96
ACD/KOC (pH 5.5): 642.65
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 1.86
ACD/KOC (pH 7.4): 9.49
Polar Surface Area: 138 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 65.3±5.0 dyne/cm
Molar Volume: 428.3±5.0 cm3

Click to predict properties on the Chemicalize site


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