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

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

  • Molecular FormulaC36H58O6
  • Average mass586.842 Da
  • Monoisotopic mass586.423340 Da
  • ChemSpider ID405835

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β)-3-[(3-Carboxy-3-methylbutanoyl)oxy]lupan-28-oic acid [ACD/IUPAC Name]
(3β)-3-[(3-Carboxy-3-methylbutanoyl)oxy]lupan-28-säure [German] [ACD/IUPAC Name]
Acide (3β)-3-[(3-carboxy-3-méthylbutanoyl)oxy]lupan-28-oïque [French] [ACD/IUPAC Name]
Butanedioic acid, 2,2-dimethyl-, 4-[(3β)-28-hydroxy-28-oxolupan-3-yl] ester [ACD/Index Name]
2,2-Dimethyl-succinic acid 4-((1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-carboxy-1-isopropyl-5a,5b,8,8,11a-pentamethyl-icosahydro-cyclopenta[a]chrysen-9-yl) ester
3-O-(3',3'-Dimethylsuccinyl)-dihydrobetulinic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL266867/

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

AIDS028534 [DBID]
AIDS-028534 [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: 660.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 105.9±6.0 kJ/mol
Flash Point: 196.1±18.1 °C
Index of Refraction: 1.542
Molar Refractivity: 163.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 10.39
ACD/LogD (pH 5.5): 7.48
ACD/BCF (pH 5.5): 98617.76
ACD/KOC (pH 5.5): 36947.05
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 173.27
ACD/KOC (pH 7.4): 64.92
Polar Surface Area: 101 Å2
Polarizability: 64.8±0.5 10-24cm3
Surface Tension: 46.7±5.0 dyne/cm
Molar Volume: 519.5±5.0 cm3

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