ChemSpider 2D Image | (3beta,5xi)-3-{[4-O-(beta-D-Glucopyranosyl)-beta-D-xylopyranosyl]oxy}urs-12-en-28-oic acid | C41H66O12

(3β,5ξ)-3-{[4-O-(β-D-Glucopyranosyl)-β-D-xylopyranosyl]oxy}urs-12-en-28-oic acid

  • Molecular FormulaC41H66O12
  • Average mass750.956 Da
  • Monoisotopic mass750.455444 Da
  • ChemSpider ID35015136

  • defined stereocentres - 18 of 19 defined stereocentres

More details:

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

(3β,5ξ)-3-{[4-O-(β-D-Glucopyranosyl)-β-D-xylopyranosyl]oxy}urs-12-en-28-oic acid [ACD/IUPAC Name]
(3β,5ξ)-3-{[4-O-(β-D-Glucopyranosyl)-β-D-xylopyranosyl]oxy}urs-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (3β,5ξ)-3-{[4-O-(β-D-glucopyranosyl)-β-D-xylopyranosyl]oxy}urs-12-én-28-oïque [French] [ACD/IUPAC Name]
Urs-12-en-28-oic acid, 3-[(4-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-, (3β,5ξ)- [ACD/Index Name]
(1S,2R,4aS,6aS,6bR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
(1S,2R,4aS,6aS,6bR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carb
169303-86-0 [RN]
Ursolic acid 3-[glucosyl-(1->4)-xyloside]

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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 852.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 140.9±6.0 kJ/mol
Flash Point: 251.8±27.8 °C
Index of Refraction: 1.600
Molar Refractivity: 194.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 4
ACD/LogP: 6.53
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 1406.98
ACD/KOC (pH 5.5): 3492.14
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 22.21
ACD/KOC (pH 7.4): 55.13
Polar Surface Area: 196 Å2
Polarizability: 77.2±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 569.7±5.0 cm3

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