ChemSpider 2D Image | 1-O-[(3alpha,5xi,9xi)-3-(beta-D-Glucopyranuronosyloxy)-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose | C42H66O14

1-O-[(3α,5ξ,9ξ)-3-(β-D-Glucopyranuronosyloxy)-28-oxoolean-12-en-28-yl]-β-D-glucopyranose

  • Molecular FormulaC42H66O14
  • Average mass794.965 Da
  • Monoisotopic mass794.445251 Da
  • ChemSpider ID10142218

  • defined stereocentres - 16 of 18 defined stereocentres

More details:

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

1-O-[(3α,5ξ,9ξ)-3-(β-D-Glucopyranuronosyloxy)-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [ACD/IUPAC Name]
1-O-[(3α,5ξ,9ξ)-3-(β-D-Glucopyranuronosyloxy)-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(3α,5ξ,9ξ)-3-(β-D-Glucopyranuronosyloxy)-28-oxooléan-12-én-28-yl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 1-O-[(3α,5ξ,9ξ)-3-(β-D-glucopyranuronosyloxy)-28-oxoolean-12-en-28-yl]- [ACD/Index Name]
(2S,3S,4S,5R,6R)-6-[[(3R,6Ar,6bS,8aS,12aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
[51415-02-2] [RN]
51415-02-2 [RN]
CALENDULOSIDE F
Chikusetsu saponin iva
Chikusetsusaponin iva
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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: 873.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 144.2±6.0 kJ/mol
Flash Point: 255.6±27.8 °C
Index of Refraction: 1.611
Molar Refractivity: 201.1±0.4 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 4
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 7.79
ACD/KOC (pH 5.5): 23.96
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.05
Polar Surface Area: 233 Å2
Polarizability: 79.7±0.5 10-24cm3
Surface Tension: 68.6±5.0 dyne/cm
Molar Volume: 579.3±5.0 cm3

Click to predict properties on the Chemicalize site


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