ChemSpider 2D Image | (2beta,3beta,5xi,18alpha)-2,3,23-Trihydroxy-29-methoxy-11,29-dioxoolean-12-en-28-oic acid | C31H46O8

(2β,3β,5ξ,18α)-2,3,23-Trihydroxy-29-methoxy-11,29-dioxoolean-12-en-28-oic acid

  • Molecular FormulaC31H46O8
  • Average mass546.692 Da
  • Monoisotopic mass546.319275 Da
  • ChemSpider ID116822

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(2β,3β,5ξ,18α)-2,3,23-Trihydroxy-29-methoxy-11,29-dioxoolean-12-en-28-oic acid [ACD/IUPAC Name]
(2β,3β,5ξ,18α)-2,3,23-Trihydroxy-29-methoxy-11,29-dioxoolean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (2β,3β,5ξ,18α)-2,3,23-trihydroxy-29-méthoxy-11,29-dioxooléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-ene-28,29-dioic acid, 2,3,23-trihydroxy-11-oxo-, 29-methyl ester, (2β,3β,5ξ,18α)- [ACD/Index Name]
(2R,4AR,6AS,6BR,9R,10R,11S,12AS,12BR,14BR)-10,11-DIHYDROXY-9-(HYDROXYMETHYL)-2-(METHOXYCARBONYL)-2,6A,6B,9,12A-PENTAMETHYL-13-OXO-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID
(2R,4AR,6AS,6BR,9R,10R,11S,12AS,12BR,14BR)-10,11-DIHYDROXY-9-(HYDROXYMETHYL)-2-(METHOXYCARBONYL)-2,6A,6B,9,12A-PENTAMETHYL-13-OXO-3,4,5,6,7,8,8A,10,11,12,12B,14B-DODECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACID
11-Oxo-3-O-methyloleanata-12-en-2β,3β,23-trihydroxy-28-oic acid
140231-40-9 [RN]
Esculentagenin
Olean-12-ene-28,29-dioic acid, 2,3,23-trihydroxy-11-oxo-, 29-methyl ester, (2β,3β,4α,20β)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 676.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.6±6.0 kJ/mol
Flash Point: 212.9±25.0 °C
Index of Refraction: 1.588
Molar Refractivity: 143.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 17.64
ACD/KOC (pH 5.5): 114.63
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.93
Polar Surface Area: 141 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 425.6±5.0 cm3

Click to predict properties on the Chemicalize site


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