ChemSpider 2D Image | (3beta,5xi,9xi)-3-(beta-D-Glucopyranosyloxy)-23-hydroxyolean-12-en-28-oic acid | C36H58O9

(3β,5ξ,9ξ)-3-(β-D-Glucopyranosyloxy)-23-hydroxyolean-12-en-28-oic acid

  • Molecular FormulaC36H58O9
  • Average mass634.840 Da
  • Monoisotopic mass634.408081 Da
  • ChemSpider ID2341770

  • defined stereocentres - 12 of 14 defined stereocentres

More details:

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

(3β,5ξ,9ξ)-3-(β-D-Glucopyranosyloxy)-23-hydroxyolean-12-en-28-oic acid [ACD/IUPAC Name]
(3β,5ξ,9ξ)-3-(β-D-Glucopyranosyloxy)-23-hydroxyolean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (3β,5ξ,9ξ)-3-(β-D-glucopyranosyloxy)-23-hydroxyoléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3-(β-D-glucopyranosyloxy)-23-hydroxy-, (3β,5ξ,9ξ)- [ACD/Index Name]
(4AS,6AS,6BR,9R,10S,12AR,14BR)-9-(HYDROXYMETHYL)-2,2,6A,6B,9,12A-HEXAMETHYL-10-[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID
(4AS,6AS,6BR,9R,10S,12AR,14BS)-9-(HYDROXYMETHYL)-2,2,6A,6B,9,12A-HEXAMETHYL-10-{[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID
(4AS,6AS,6BR,9R,10S,12AR,14BS)-9-(HYDROXYMETHYL)-2,2,6A,6B,9,12A-HEXAMETHYL-10-{[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-1,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID
39776-12-0 [RN]
Olean-12-en-28-oic acid, 3-(β-D-glucopyranosyloxy)-23-hydroxy-, (3β,4α)-
Vitalboside B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 756.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 125.8±6.0 kJ/mol
Flash Point: 230.1±26.4 °C
Index of Refraction: 1.596
Molar Refractivity: 168.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 787.52
ACD/KOC (pH 5.5): 2251.87
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 12.39
ACD/KOC (pH 7.4): 35.44
Polar Surface Area: 157 Å2
Polarizability: 66.9±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 496.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement