ChemSpider 2D Image | (3beta)-3-{[6-Deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-23-hydroxylup-20(29)-en-28-oic acid | C47H76O17

(3β)-3-{[6-Deoxy-α-L-mannopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)]-α-L-arabinopyranosyl]oxy}-23-hydroxylup-20(29)-en-28-oic acid

  • Molecular FormulaC47H76O17
  • Average mass913.096 Da
  • Monoisotopic mass912.508240 Da
  • ChemSpider ID9710065

  • defined stereocentres - 25 of 25 defined stereocentres

More details:

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

(3β)-3-{[6-Deoxy-α-L-mannopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)]-α-L-arabinopyranosyl]oxy}-23-hydroxylup-20(29)-en-28-oic acid [ACD/IUPAC Name]
(3β)-3-{[6-Desoxy-α-L-mannopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)]-α-L-arabinopyranosyl]oxy}-23-hydroxylup-20(29)-en-28-säure [German] [ACD/IUPAC Name]
Acide (3β)-3-{[6-désoxy-α-L-mannopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)]-α-L-arabinopyranosyl]oxy}-23-hydroxylup-20(29)-én-28-oïque [French] [ACD/IUPAC Name]
Lup-20(29)-en-28-oic acid, 3-[[O-6-deoxy-α-L-mannopyranosyl-(1->2)-O-[β-D-glucopyranosyl-(1->4)]-α-L-arabinopyranosyl]oxy]-23-hydroxy-, (3β)- [ACD/Index Name]
(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-9-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
(3β,4α)-3-[(o-6-Deoxy-α-L-mannopyranosyl-(1->2)-o-[β-D-glucopyranosyl-(1->4)]-α-L-arabinopyranosyl)oxy]-23-hydroxy-lup-20(29)-en-28-oic acid
[848784-85-0] [RN]
848784-85-0 [RN]
Lup-20(29)-en-28-oic acid [ACD/Index Name] [ACD/IUPAC Name]
MFCD28124364
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 994.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 164.3±6.0 kJ/mol
Flash Point: 284.3±27.8 °C
Index of Refraction: 1.615
Molar Refractivity: 228.4±0.4 cm3
#H bond acceptors: 17
#H bond donors: 10
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 4
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 32.76
ACD/KOC (pH 5.5): 226.91
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.57
Polar Surface Area: 275 Å2
Polarizability: 90.5±0.5 10-24cm3
Surface Tension: 71.0±5.0 dyne/cm
Molar Volume: 654.8±5.0 cm3

Click to predict properties on the Chemicalize site


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