ChemSpider 2D Image | (3aS,4aR,6S,8S,8aS,9R,10R)-2,8,9-Triacetoxy-3a-(2-hydroxy-2-propanyl)-1,8a-dimethyl-5-methylene-6-{[(2E)-3-phenyl-2-propenoyl]oxy}-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-10-yl benzoate | C42H48O11

(3aS,4aR,6S,8S,8aS,9R,10R)-2,8,9-Triacetoxy-3a-(2-hydroxy-2-propanyl)-1,8a-dimethyl-5-methylene-6-{[(2E)-3-phenyl-2-propenoyl]oxy}-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-10-yl benzoate

  • Molecular FormulaC42H48O11
  • Average mass728.824 Da
  • Monoisotopic mass728.319641 Da
  • ChemSpider ID4479411

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(3aS,4aR,6S,8S,8aS,9R,10R)-2,8,9-Triacetoxy-3a-(2-hydroxy-2-propanyl)-1,8a-dimethyl-5-methylen-6-{[(2E)-3-phenyl-2-propenoyl]oxy}-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-10-yl-benzoat [German] [ACD/IUPAC Name]
(3aS,4aR,6S,8S,8aS,9R,10R)-2,8,9-Triacetoxy-3a-(2-hydroxy-2-propanyl)-1,8a-dimethyl-5-methylene-6-{[(2E)-3-phenyl-2-propenoyl]oxy}-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-10-yl benzoate [ACD/IUPAC Name]
2-Propenoic acid, 3-phenyl-, (3aS,4aR,6S,8S,8aS,9R,10R)-2,8,9-tris(acetyloxy)-10-(benzoyloxy)-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydro-3a-(1-hydroxy-1-methylethyl)-1,8a-dimethyl-5-methylenebenz[f]azule n-6-yl ester, (2E)- [ACD/Index Name]
Benzoate de (3aS,4aR,6S,8S,8aS,9R,10R)-2,8,9-triacétoxy-3a-(2-hydroxy-2-propanyl)-1,8a-diméthyl-5-méthylène-6-{[(2E)-3-phényl-2-propenoyl]oxy}-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodécahydrobenzo[f]azulén-10- yle [French] [ACD/IUPAC Name]
Taxuspine A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 760.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.3±3.0 kJ/mol
Flash Point: 222.6±26.4 °C
Index of Refraction: 1.588
Molar Refractivity: 193.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 7.19
ACD/BCF (pH 5.5): 171728.47
ACD/KOC (pH 5.5): 194391.05
ACD/LogD (pH 7.4): 7.19
ACD/BCF (pH 7.4): 171728.47
ACD/KOC (pH 7.4): 194391.05
Polar Surface Area: 152 Å2
Polarizability: 76.9±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 576.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement