ChemSpider 2D Image | (3beta,5xi,9xi,18xi)-3-{[3-(Carboxymethyl)-3-methylpentanoyl]oxy}olean-12-en-28-oic acid | C38H60O6

(3β,5ξ,9ξ,18ξ)-3-{[3-(Carboxymethyl)-3-methylpentanoyl]oxy}olean-12-en-28-oic acid

  • Molecular FormulaC38H60O6
  • Average mass612.879 Da
  • Monoisotopic mass612.438965 Da
  • ChemSpider ID413369

  • defined stereocentres - 5 of 9 defined stereocentres

More details:

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

(3β,5ξ,9ξ,18ξ)-3-{[3-(Carboxymethyl)-3-methylpentanoyl]oxy}olean-12-en-28-oic acid [ACD/IUPAC Name]
(3β,5ξ,9ξ,18ξ)-3-{[3-(Carboxymethyl)-3-methylpentanoyl]oxy}olean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (3β,5ξ,9ξ,18ξ)-3-{[3-(carboxyméthyl)-3-méthylpentanoyl]oxy}oléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 3-ethyl-3-methyl-, mono[(3β,5ξ,9ξ,18ξ)-28-hydroxy-28-oxoolean-12-en-3-yl] ester [ACD/Index Name]
Oleanolic acid 3-O-(3'-methyl-3'-ethyl)glutarate

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

AIDS070345 [DBID]
AIDS-070345 [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: 688.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 109.9±6.0 kJ/mol
Flash Point: 202.8±25.0 °C
Index of Refraction: 1.548
Molar Refractivity: 172.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 11.21
ACD/LogD (pH 5.5): 8.70
ACD/BCF (pH 5.5): 855460.50
ACD/KOC (pH 5.5): 177923.05
ACD/LogD (pH 7.4): 5.92
ACD/BCF (pH 7.4): 1390.55
ACD/KOC (pH 7.4): 289.21
Polar Surface Area: 101 Å2
Polarizability: 68.4±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 543.3±5.0 cm3

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