ChemSpider 2D Image | Quinovic acid beta-D-glucoside | C36H56O10

Quinovic acid β-D-glucoside

  • Molecular FormulaC36H56O10
  • Average mass648.824 Da
  • Monoisotopic mass648.387329 Da
  • ChemSpider ID23340015

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

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

(3β)-3-(β-D-Glucopyranosyloxy)urs-12-en-27,28-disäure [German] [ACD/IUPAC Name]
(3β)-3-(β-D-Glucopyranosyloxy)urs-12-ene-27,28-dioic acid [ACD/IUPAC Name]
3-O-β-D-glucopyranosyl quinovic acid
Acide (3β)-3-(β-D-glucopyranosyloxy)urs-12-ène-27,28-dioïque [French] [ACD/IUPAC Name]
Quinovic acid β-D-glucoside
Urs-12-ene-27,28-dioic acid, 3-(β-D-glucopyranosyloxy)-, (3β)- [ACD/Index Name]
(1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-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
[79955-41-2] [RN]
79955-41-2 [RN]
MFCD20260528
More...
  • Miscellaneous

    • Compound Source:

      Isolated from a plant Susan Richardson [Structure found in DOI: 10.1590/S0100-40422005000400009]
      Tocoyena brasiliensis (Rubiaceae) Susan Richardson [Structure found in DOI: 10.1590/S0100-40422005000400009]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 787.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.6±6.0 kJ/mol
Flash Point: 241.0±26.4 °C
Index of Refraction: 1.600
Molar Refractivity: 168.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 4
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 43.61
ACD/KOC (pH 5.5): 128.31
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 174 Å2
Polarizability: 67.0±0.5 10-24cm3
Surface Tension: 63.0±5.0 dyne/cm
Molar Volume: 493.8±5.0 cm3

Click to predict properties on the Chemicalize site


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