ChemSpider 2D Image | (3beta)-3-[(3-Carboxy-3-methylbutanoyl)oxy]oleanan-28-oic acid | C36H58O6

(3β)-3-[(3-Carboxy-3-methylbutanoyl)oxy]oleanan-28-oic acid

  • Molecular FormulaC36H58O6
  • Average mass586.842 Da
  • Monoisotopic mass586.423340 Da
  • ChemSpider ID428820

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β)-3-[(3-Carboxy-3-methylbutanoyl)oxy]oleanan-28-oic acid [ACD/IUPAC Name]
(3β)-3-[(3-Carboxy-3-methylbutanoyl)oxy]oleanan-28-säure [German] [ACD/IUPAC Name]
Acide (3β)-3-[(3-carboxy-3-méthylbutanoyl)oxy]oléanan-28-oïque [French] [ACD/IUPAC Name]
Butanedioic acid, 2,2-dimethyl-, 4-[(3β)-28-hydroxy-28-oxooleanan-3-yl] ester [ACD/Index Name]
2,2-Dimethyl-succinic acid 4-((3S,4aR,6aR,6bR,8aS,12aS,12bR,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-docosahydro-picen-3-yl) ester
Butanedioic acid, 2,2-dimethyl-, 4-[(3β)-28-hydroxy-28-oxooleanan-3-yl] ester

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

AIDS112545 [DBID]
AIDS-112545 [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: 657.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 105.6±6.0 kJ/mol
Flash Point: 195.1±18.1 °C
Index of Refraction: 1.544
Molar Refractivity: 163.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 10.61
ACD/LogD (pH 5.5): 7.97
ACD/BCF (pH 5.5): 232010.22
ACD/KOC (pH 5.5): 68098.49
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 408.76
ACD/KOC (pH 7.4): 119.98
Polar Surface Area: 101 Å2
Polarizability: 64.9±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 518.6±5.0 cm3

Click to predict properties on the Chemicalize site


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