ChemSpider 2D Image | (3beta,5xi,9xi)-3-{[2-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyl]oxy}-23-hydroxyolean-12-en-28-oic acid | C42H68O14

(3β,5ξ,9ξ)-3-{[2-O-(β-D-Glucopyranosyl)-β-D-glucopyranosyl]oxy}-23-hydroxyolean-12-en-28-oic acid

  • Molecular FormulaC42H68O14
  • Average mass796.981 Da
  • Monoisotopic mass796.460938 Da
  • ChemSpider ID29814912

  • defined stereocentres - 17 of 19 defined stereocentres

More details:

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

(3β,5ξ,9ξ)-3-{[2-O-(β-D-Glucopyranosyl)-β-D-glucopyranosyl]oxy}-23-hydroxyolean-12-en-28-oic acid [ACD/IUPAC Name]
(3β,5ξ,9ξ)-3-{[2-O-(β-D-Glucopyranosyl)-β-D-glucopyranosyl]oxy}-23-hydroxyolean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (3β,5ξ,9ξ)-3-{[2-O-(β-D-glucopyranosyl)-β-D-glucopyranosyl]oxy}-23-hydroxyoléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-23-hydroxy-, (3β,5ξ,9ξ)- [ACD/Index Name]
(4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
73907-85-4 [RN]
Hederoside F
NCGC00385302-01C42H68O14(3β,5ξ,9ξ)-3-{[2-O-(β-D-Glucopyranosyl)-β-D-glucopyranosyl]oxy}-23-hydroxyolean-12-en-28-oic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 915.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 151.2±6.0 kJ/mol
Flash Point: 269.5±27.8 °C
Index of Refraction: 1.616
Molar Refractivity: 202.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 9
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 4
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 170.30
ACD/KOC (pH 5.5): 751.02
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 2.68
ACD/KOC (pH 7.4): 11.83
Polar Surface Area: 236 Å2
Polarizability: 80.3±0.5 10-24cm3
Surface Tension: 70.4±5.0 dyne/cm
Molar Volume: 579.7±5.0 cm3

Click to predict properties on the Chemicalize site


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