ChemSpider 2D Image | (3aS,4S,4aR,6S,8S,8aS,9R,10R)-6,8-Dihydroxy-3a-(2-hydroxy-2-propanyl)-1,8a-dimethyl-5-methylene-2-oxo-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulene-4,9,10-triyl triacetate | C26H36O10

(3aS,4S,4aR,6S,8S,8aS,9R,10R)-6,8-Dihydroxy-3a-(2-hydroxy-2-propanyl)-1,8a-dimethyl-5-methylene-2-oxo-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulene-4,9,10-triyl triacetate

  • Molecular FormulaC26H36O10
  • Average mass508.558 Da
  • Monoisotopic mass508.230835 Da
  • ChemSpider ID4479425

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3aS,4S,4aR,6S,8S,8aS,9R,10R)-6,8-Dihydroxy-3a-(2-hydroxy-2-propanyl)-1,8a-dimethyl-5-methylen-2-oxo-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-4,9,10-triyl-triacetat [German] [ACD/IUPAC Name]
(3aS,4S,4aR,6S,8S,8aS,9R,10R)-6,8-Dihydroxy-3a-(2-hydroxy-2-propanyl)-1,8a-dimethyl-5-methylene-2-oxo-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulene-4,9,10-triyl triacetate [ACD/IUPAC Name]
(3aS,4S,4aR,6S,8S,8aS,9R,10R)-6,8-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2-oxo-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulene-4,9,10-triyl triacetate
Benz[f]azulen-2(3H)-one, 4,9,10-tris(acetyloxy)-3a,4,4a,5,6,7,8,8a,9,10-decahydro-6,8-dihydroxy-3a-(1-hydroxy-1-methylethyl)-1,8a-dimethyl-5-methylene-, (3aS,4S,4aR,6S,8S,8aS,9R,10R)- [ACD/Index Name]
Triacétate de (3aS,4S,4aR,6S,8S,8aS,9R,10R)-6,8-dihydroxy-3a-(2-hydroxy-2-propanyl)-1,8a-diméthyl-5-méthylène-2-oxo-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodécahydrobenzo[f]azulène-4,9,10-triyle [French] [ACD/IUPAC Name]
Acetic acid (3aS,4S,4aR,6S,8S,8aS,9R,10R)-4,10-diacetoxy-6,8-dihydroxy-3a-(1-hydroxy-1-methyl-ethyl)-1,8a-dimethyl-5-methylene-2-oxo-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydro-benzo[f]azulen-9-yl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL367055/
Taxuspine O

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

Density: 1.3±0.1 g/cm3
Boiling Point: 628.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.5±6.0 kJ/mol
Flash Point: 202.9±25.0 °C
Index of Refraction: 1.559
Molar Refractivity: 125.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.39
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.72
ACD/KOC (pH 5.5): 136.03
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.72
ACD/KOC (pH 7.4): 136.03
Polar Surface Area: 157 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 388.6±5.0 cm3

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