ChemSpider 2D Image | (1aS,3R,3aR,4R,4aR,5S,6S,7aR,9S,9aR,9bS)-3,9-Diacetoxy-7a-hydroxy-1,1,6,9-tetramethyl-8-oxo-5-(propionyloxy)-3a-[(propionyloxy)methyl]tetradecahydro-1H-cyclopropa[3,4]benzo[1,2-f]azulen-4-yl 2-methylp ropanoate | C34H50O12

(1aS,3R,3aR,4R,4aR,5S,6S,7aR,9S,9aR,9bS)-3,9-Diacetoxy-7a-hydroxy-1,1,6,9-tetramethyl-8-oxo-5-(propionyloxy)-3a-[(propionyloxy)methyl]tetradecahydro-1H-cyclopropa[3,4]benzo[1,2-f]azulen-4-yl 2-methylp ropanoate

  • Molecular FormulaC34H50O12
  • Average mass650.754 Da
  • Monoisotopic mass650.330200 Da
  • ChemSpider ID8945857

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1aS,3R,3aR,4R,4aR,5S,6S,7aR,9S,9aR,9bS)-3,9-Diacetoxy-7a-hydroxy-1,1,6,9-tetramethyl-8-oxo-5-(propionyloxy)-3a-[(propionyloxy)methyl]tetradecahydro-1H-cyclopropa[3,4]benzo[1,2-f]azulen-4-yl 2-methylp ropanoate [ACD/IUPAC Name]
(1aS,3R,3aR,4R,4aR,5S,6S,7aR,9S,9aR,9bS)-3,9-Diacetoxy-7a-hydroxy-1,1,6,9-tetramethyl-8-oxo-5-(propionyloxy)-3a-[(propionyloxy)methyl]tetradecahydro-1H-cyclopropa[3,4]benzo[1,2-f]azulen-4-yl-2-methylp ropanoat [German] [ACD/IUPAC Name]
2-Méthylpropanoate de (1aS,3R,3aR,4R,4aR,5S,6S,7aR,9S,9aR,9bS)-3,9-diacétoxy-7a-hydroxy-1,1,6,9-tétraméthyl-8-oxo-5-(propionyloxy)-3a-[(propionyloxy)méthyl]tétradécahydro-1H-cyclopropa[3,4]benzo[1,2-f ]azulén-4-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, (1aS,3R,3aR,4R,4aR,5S,6S,7aR,9S,9aR,9bS)-3,9-bis(acetyloxy)tetradecahydro-7a-hydroxy-1,1,6,9-tetramethyl-8-oxo-5-(1-oxopropoxy)-3a-[(1-oxopropoxy)methyl]-1H-cyclopropa[3,4]b enz[1,2-f]azulen-4-yl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 651.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.9±6.0 kJ/mol
Flash Point: 191.8±25.0 °C
Index of Refraction: 1.532
Molar Refractivity: 162.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3065.55
ACD/KOC (pH 5.5): 10895.25
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3064.31
ACD/KOC (pH 7.4): 10890.85
Polar Surface Area: 169 Å2
Polarizability: 64.3±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 523.2±5.0 cm3

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