ChemSpider 2D Image | (2S,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 benzoa te | C42H48O11

(2S,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 benzoa te

  • Molecular FormulaC42H48O11
  • Average mass728.824 Da
  • Monoisotopic mass728.319641 Da
  • ChemSpider ID8592914

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2S,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]
(2S,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 benzoa te [ACD/IUPAC Name]
(2S,3aS,4aR,6S,8S,8aS,9R,10R)-2,8,9-tris(acetyloxy)-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-6-{[(2E)-3-phenylprop-2-enoyl]oxy}-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-10-yl benzoate
2-Propenoic acid, 3-phenyl-, (2S,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]az ulen-6-yl ester, (2E)- [ACD/Index Name]
2-propenoic acid, 3-phenyl-, (2S,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]azulen-6-yl ester, (2E)-
Benzoate de (2S,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]
Benzoic acid (2S,3aS,4aR,6S,8S,8aS,9R,10R)-2,8,9-triacetoxy-3a-(1-hydroxy-1-methyl-ethyl)-1,8a-dimethyl-5-methylene-6-[(E)-(3-phenyl-acryloyl)oxy]-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydro-benzo[f]azulen-10-yl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL338240/
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

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