ChemSpider 2D Image | (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-3-Acetoxy-4-(acetoxymethyl)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(3-pyridinyl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-6-yl 4-hydrox ybenzoate | C36H39NO11

(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-3-Acetoxy-4-(acetoxymethyl)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(3-pyridinyl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-6-yl 4-hydrox ybenzoate

  • Molecular FormulaC36H39NO11
  • Average mass661.695 Da
  • Monoisotopic mass661.252319 Da
  • ChemSpider ID29415477

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-3-Acetoxy-4-(acetoxymethyl)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(3-pyridinyl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-6-yl 4-hydrox ybenzoate [ACD/IUPAC Name]
(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-3-Acetoxy-4-(acetoxymethyl)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(3-pyridinyl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-6-yl-4-hydrox ybenzoat [German] [ACD/IUPAC Name]
4-Hydroxybenzoate de (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-3-acétoxy-4-(acétoxyméthyl)-12-hydroxy-4,6a,12b-triméthyl-11-oxo-9-(3-pyridinyl)-1,3,4,4a,5,6,6a,12,12a,12b-décahydro-2H,11H-benzo[f]pyrano[4,3-b] chromén-6-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-, (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-3-(acetyloxy)-4-[(acetyloxy)methyl]-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(3-pyridinyl)-2H,11H-naphtho[ 2,1-b]pyrano[3,4-e]pyran-6-yl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 791.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.8±3.0 kJ/mol
Flash Point: 432.7±32.9 °C
Index of Refraction: 1.627
Molar Refractivity: 168.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1783.24
ACD/KOC (pH 5.5): 6846.79
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 1914.61
ACD/KOC (pH 7.4): 7351.20
Polar Surface Area: 168 Å2
Polarizability: 66.7±0.5 10-24cm3
Surface Tension: 66.4±5.0 dyne/cm
Molar Volume: 474.4±5.0 cm3

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