ChemSpider 2D Image | QUINOVIC ACID GLYCOSIDE 2 | C42H66O14

QUINOVIC ACID GLYCOSIDE 2

  • Molecular FormulaC42H66O14
  • Average mass794.965 Da
  • Monoisotopic mass794.445251 Da
  • ChemSpider ID23339855

  • defined stereocentres - 20 of 20 defined stereocentres

More details:

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

(3β)-3-{[6-Deoxy-3-O-(β-D-glucopyranosyl)-β-D-galactopyranosyl]oxy}urs-12-ene-27,28-dioic acid [ACD/IUPAC Name]
(3β)-3-{[6-Desoxy-3-O-(β-D-glucopyranosyl)-β-D-galactopyranosyl]oxy}urs-12-en-27,28-disäure [German] [ACD/IUPAC Name]
115569-78-3 [RN]
Acide (3β)-3-{[6-désoxy-3-O-(β-D-glucopyranosyl)-β-D-galactopyranosyl]oxy}urs-12-ène-27,28-dioïque [French] [ACD/IUPAC Name]
QUINOVIC ACID GLYCOSIDE 2
Urs-12-ene-27,28-dioic acid, 3-[(6-deoxy-3-O-β-D-glucopyranosyl-β-D-galactopyranosyl)oxy]-, (3β)- [ACD/Index Name]
(1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-((2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yloxy)-1,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a,6a-dicarboxylic acid
(1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a,6a-dicarboxylic acid

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

P84Z2WDZ9J [DBID]
UNII:P84Z2WDZ9J [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 922.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 152.3±6.0 kJ/mol
Flash Point: 272.4±27.8 °C
Index of Refraction: 1.610
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: 5.49
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 20.93
ACD/KOC (pH 5.5): 75.87
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 233 Å2
Polarizability: 79.7±0.5 10-24cm3
Surface Tension: 68.2±5.0 dyne/cm
Molar Volume: 580.1±5.0 cm3

Click to predict properties on the Chemicalize site


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