ChemSpider 2D Image | tasumatrol F | C33H44O12

tasumatrol F

  • Molecular FormulaC33H44O12
  • Average mass632.695 Da
  • Monoisotopic mass632.283264 Da
  • ChemSpider ID8433981

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2S,3aS,4S,4aR,5R,6S,8S,8aS,9R,10R)-6,8-Diacetoxy-5-(acetoxymethyl)-2,4,10-trihydroxy-3a-(2-hydroxy-2-propanyl)-1,8a-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-9-yl benzoate [ACD/IUPAC Name]
(2S,3aS,4S,4aR,5R,6S,8S,8aS,9R,10R)-6,8-Diacetoxy-5-(acetoxymethyl)-2,4,10-trihydroxy-3a-(2-hydroxy-2-propanyl)-1,8a-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-9-yl-benzoat [German] [ACD/IUPAC Name]
Benz[f]azulene-2,4,6,8,9,10-hexol, 5-[(acetyloxy)methyl]-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydro-3a-(1-hydroxy-1-methylethyl)-1,8a-dimethyl-, 6,8-diacetate 9-benzoate, (2S,3aS,4S,4aR,5R,6S,8S,8aS,9R,1 0R)- [ACD/Index Name]
Benzoate de (2S,3aS,4S,4aR,5R,6S,8S,8aS,9R,10R)-6,8-diacétoxy-5-(acétoxyméthyl)-2,4,10-trihydroxy-3a-(2-hydroxy-2-propanyl)-1,8a-diméthyl-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodécahydrobenzo[f]azulén-9-yle [French] [ACD/IUPAC Name]
tasumatrol F
(2S,3aS,4S,4aR,5R,6S,8S,8aS,9R,10R)-6,8-bis(acetyloxy)-5-[(acetyloxy)methyl]-2,4,10-trihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-9-yl benzoa
(2S,3aS,4S,4aR,5R,6S,8S,8aS,9R,10R)-6,8-bis(acetyloxy)-5-[(acetyloxy)methyl]-2,4,10-trihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-9-yl benzoate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL505278/
Te [Formula]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 733.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.3±3.0 kJ/mol
Flash Point: 226.2±26.4 °C
Index of Refraction: 1.587
Molar Refractivity: 158.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.66
ACD/KOC (pH 5.5): 958.02
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.66
ACD/KOC (pH 7.4): 958.02
Polar Surface Area: 186 Å2
Polarizability: 62.8±0.5 10-24cm3
Surface Tension: 61.1±5.0 dyne/cm
Molar Volume: 472.0±5.0 cm3

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