ChemSpider 2D Image | Vescalagin | C41H26O26

Vescalagin

  • Molecular FormulaC41H26O26
  • Average mass934.630 Da
  • Monoisotopic mass934.071228 Da
  • ChemSpider ID23340135

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-Hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7 ,9,11,13,15,23,25,27,29(45),30,32,34,36,38-pentadecaen-4,17,22,40,44-penton [German] [ACD/IUPAC Name]
(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-Hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7 ,9,11,13,15,23,25,27,29(45),30,32,34,36,38-pentadecaene-4,17,22,40,44-pentone [ACD/IUPAC Name]
(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-Hexadécahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatétraconta-5,7 ,9,11,13,15,23,25,27,29(45),30,32,34,36,38-pentadécaène-4,17,22,40,44-pentone [French] [ACD/IUPAC Name]
36001-47-5 [RN]
Vescalagin
(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34,36,38-pentadecaene-4,17,22,40,44-pentone (non-preferred name)
(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5(10),6,8,11(16),12,14,23,25,27,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pentone
castalagin
CHEMBL504485
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL504485/

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

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.858
Molar Refractivity: 206.6±0.3 cm3
#H bond acceptors: 26
#H bond donors: 16
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 3
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.34
ACD/LogD (pH 7.4): -2.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 455 Å2
Polarizability: 81.9±0.5 10-24cm3
Surface Tension: 137.2±3.0 dyne/cm
Molar Volume: 459.3±3.0 cm3

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