ChemSpider 2D Image | Mallojaponin | C54H38O37

Mallojaponin

  • Molecular FormulaC54H38O37
  • Average mass1278.857 Da
  • Monoisotopic mass1278.109253 Da
  • ChemSpider ID10276716
  • defined stereocentres - 13 of 13 defined stereocentres


More details:






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

3,4,5-Trihydroxy-2-({(1'R,3R,3aS,4'R,5'S,6S,6aR,23'R,25'S,26'R,35'R,36'R,37'R)-3a,6,11',12',15',16',17',31',32',36',37'-undecahydroxy-2,2',7',20',28',41'-hexaoxo-25'-[(3,4,5-trihydroxybenzoyl)oxy]-3a, ;5,6,6a-tetrahydrospiro[furo[3,2-b]furan-3,39'-[3,6,21,24,27,38,42]heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta[8,10,12,14,16,18,29,31,33]nonaen]-10' 
-yl}oxy)benzoic acid [ACD/IUPAC Name]
3,4,5-Trihydroxy-2-({(1'R,3R,3aS,4'R,5'S,6S,6aR,23'R,25'S,26'R,35'R,36'R,37'R)-3a,6,11',12',15',16',17',31',32',36',37'-undecahydroxy-2,2',7',20',28',41'-hexaoxo-25'-[(3,4,5-trihydroxybenzoyl)oxy]-3a,5,6,6a-tetrahydrospiro[furo[3,2-b]furan-3,39'-[3,6,21,24,27,38,42]heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta[8,10,12,14,16,18,29,31,33]nonaen]-10'-yl}oxy)benzoic acid
Mallojaponin

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.972
Molar Refractivity: 267.9±0.4 cm3
#H bond acceptors: 37
#H bond donors: 18
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 4
ACD/LogP: 6.96
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 1.41
ACD/KOC (pH 5.5): 7.87
ACD/LogD (pH 7.4): -0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 602 Å2
Polarizability: 106.2±0.5 10-24cm3
Surface Tension: 230.5±5.0 dyne/cm
Molar Volume: 546.0±5.0 cm3

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