ChemSpider 2D Image | (3beta)-3-[(3-Carboxy-2,2-dimethylpropanoyl)oxy]urs-12-en-28-oic acid | C36H56O6

(3β)-3-[(3-Carboxy-2,2-dimethylpropanoyl)oxy]urs-12-en-28-oic acid

  • Molecular FormulaC36H56O6
  • Average mass584.826 Da
  • Monoisotopic mass584.407715 Da
  • ChemSpider ID424039

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β)-3-[(3-Carboxy-2,2-dimethylpropanoyl)oxy]urs-12-en-28-oic acid [ACD/IUPAC Name]
(3β)-3-[(3-Carboxy-2,2-dimethylpropanoyl)oxy]urs-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (3β)-3-[(3-carboxy-2,2-diméthylpropanoyl)oxy]urs-12-én-28-oïque [French] [ACD/IUPAC Name]
Butanedioic acid, 2,2-dimethyl-, 1-[(3β)-28-hydroxy-28-oxours-12-en-3-yl] ester [ACD/Index Name]
(2S,5S,9S,18S,1R,8R,15R)-18-(3-Carboxy-2,2-dimethylpropanoyloxy)-1,2,8,9,15,19,19-heptamethylpentacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-11-ene-5-carboxylic acid
3-O-(2',2'-dimethylsuccinyl)-ursolic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL454495/

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

AIDS104957 [DBID]
AIDS-104957 [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: 669.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 107.2±6.0 kJ/mol
Flash Point: 200.1±25.0 °C
Index of Refraction: 1.551
Molar Refractivity: 163.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 10.22
ACD/LogD (pH 5.5): 7.71
ACD/BCF (pH 5.5): 141706.75
ACD/KOC (pH 5.5): 46203.54
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 277.90
ACD/KOC (pH 7.4): 90.61
Polar Surface Area: 101 Å2
Polarizability: 64.7±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 512.0±5.0 cm3

Click to predict properties on the Chemicalize site


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