ChemSpider 2D Image | (2beta,3beta,5xi,18alpha)-2,3,23-Trihydroxy-29-methoxy-29-oxoolean-12-en-28-oic acid | C31H48O7

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

  • Molecular FormulaC31H48O7
  • Average mass532.709 Da
  • Monoisotopic mass532.340027 Da
  • ChemSpider ID35303400

  • 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-29-oxoolean-12-en-28-oic acid [ACD/IUPAC Name]
(2β,3β,5ξ,18α)-2,3,23-Trihydroxy-29-methoxy-29-oxoolean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (2β,3β,5ξ,18α)-2,3,23-trihydroxy-29-méthoxy-29-oxooléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-ene-28,29-dioic acid, 2,3,23-trihydroxy-, 29-methyl ester, (2β,3β,5ξ,18α)- [ACD/Index Name]
(2R,4aR,6aS,6bR,9R,10R,11S,12aR,12bR,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
1802-12-6 [RN]
MFCD09953799
Olean-12-ene-28,29-dioicacid, 2,3,23-trihydroxy-, 29-methyl ester, (2b,3b,4a,20b)-
Phytolaccagenin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 639.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.2±6.0 kJ/mol
Flash Point: 199.3±25.0 °C
Index of Refraction: 1.582
Molar Refractivity: 143.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 663.64
ACD/KOC (pH 5.5): 1736.02
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 10.59
ACD/KOC (pH 7.4): 27.70
Polar Surface Area: 124 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 56.3±5.0 dyne/cm
Molar Volume: 428.8±5.0 cm3

Click to predict properties on the Chemicalize site


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