ChemSpider 2D Image | (5xi,9xi,16alpha,18alpha,21alpha,22beta)-16,21,22,23,28-Pentahydroxyolean-12-en-3-yl beta-D-glucopyranosiduronic acid | C36H58O12

(5ξ,9ξ,16α,18α,21α,22β)-16,21,22,23,28-Pentahydroxyolean-12-en-3-yl β-D-glucopyranosiduronic acid

  • Molecular FormulaC36H58O12
  • Average mass682.839 Da
  • Monoisotopic mass682.392822 Da
  • ChemSpider ID114651

  • defined stereocentres - 13 of 17 defined stereocentres

More details:

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

(5ξ,9ξ,16α,18α,21α,22β)-16,21,22,23,28-Pentahydroxyolean-12-en-3-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(5ξ,9ξ,16α,18α,21α,22β)-16,21,22,23,28-Pentahydroxyolean-12-en-3-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de (5ξ,9ξ,16α,18α,21α,22β)-16,21,22,23,28-pentahydroxyoléan-12-én-3-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranosiduronic acid, (5ξ,9ξ,16α,18α,21α,22β)-16,21,22,23,28-pentahydroxyolean-12-en-3-yl [ACD/Index Name]
(2S,3S,4S,5R,6R)-6-{[(6AR,6BS,8R,8AR,9S,10S,12AR,14BR)-8,9,10-TRIHYDROXY-4,8A-BIS(HYDROXYMETHYL)-4,6A,6B,11,11,14B-HEXAMETHYL-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
121686-42-8 [RN]
Deacylgymnemic acid
β-D-Glucopyranosiduronic acid, (3β,4α,16β,21β,22α)-16,21,22,23,28-pentahydroxyolean-12-en-3-yl

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

Density: 1.4±0.1 g/cm3
Boiling Point: 826.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.7±6.0 kJ/mol
Flash Point: 252.0±27.8 °C
Index of Refraction: 1.626
Molar Refractivity: 173.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 9
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 1.99
ACD/LogD (pH 5.5): -0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 218 Å2
Polarizability: 68.7±0.5 10-24cm3
Surface Tension: 73.1±5.0 dyne/cm
Molar Volume: 489.6±5.0 cm3

Click to predict properties on the Chemicalize site


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