ChemSpider 2D Image | (3beta,5xi,9xi,18xi)-28-Methoxy-28-oxoolean-12-en-3-yl methyl adipate | C38H60O6

(3β,5ξ,9ξ,18ξ)-28-Methoxy-28-oxoolean-12-en-3-yl methyl adipate

  • Molecular FormulaC38H60O6
  • Average mass612.879 Da
  • Monoisotopic mass612.438965 Da
  • ChemSpider ID423313

  • defined stereocentres - 5 of 8 defined stereocentres

More details:

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

(3β,5ξ,9ξ,18ξ)-28-Methoxy-28-oxoolean-12-en-3-yl methyl adipate [ACD/IUPAC Name]
(3β,5ξ,9ξ,18ξ)-28-Methoxy-28-oxoolean-12-en-3-yl-methyladipat [German] [ACD/IUPAC Name]
Adipate de (3β,5ξ,9ξ,18ξ)-28-méthoxy-28-oxooléan-12-én-3-yle et de méthyle [French] [ACD/IUPAC Name]
Hexanedioic acid (3S,6aR,6bS,8aS,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-eicosahydro-picen-3-yl ester methyl ester
Hexanedioic acid, (3β,5ξ,9ξ,18ξ)-28-methoxy-28-oxoolean-12-en-3-yl methyl ester [ACD/Index Name]
3-O-(6'-O-Methyladipoyl)oleanolic acid methyl ester

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

AIDS098116 [DBID]
AIDS-098116 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 618.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 249.3±31.5 °C
Index of Refraction: 1.530
Molar Refractivity: 173.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 11.27
ACD/LogD (pH 5.5): 10.64
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.64
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 79 Å2
Polarizability: 68.6±0.5 10-24cm3
Surface Tension: 43.0±5.0 dyne/cm
Molar Volume: 560.3±5.0 cm3

Click to predict properties on the Chemicalize site


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