ChemSpider 2D Image | Mezerein | C38H38O10

Mezerein

  • Molecular FormulaC38H38O10
  • Average mass654.702 Da
  • Monoisotopic mass654.246521 Da
  • ChemSpider ID21242853

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3- 
en-17-yl (2E,4E)-5-phenyl-2,4-pentadienoate [ACD/IUPAC Name]
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3- 
en-17-yl-(2E,4E)-5-phenyl-2,4-pentadienoat [German] [ACD/IUPAC Name]
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl (2E,4E)-5-phenyl-2,4-pentadienoate
(2E,4E)-5-Phényl-2,4-pentadiénoate de (1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxyméthyl)-16-isopropényl-4,18-diméthyl-5-oxo-14-phényl-9,13,15,19-tétraoxahexacyclo[12.4.1.01, 11.02,6.08,10.012,16]nonadéc-3-én-17-yle [French] [ACD/IUPAC Name]
2,4-Pentadienoic acid, 5-phenyl-, (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10R,10aS)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-6-oxo-2-ph enyl-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-10-yl ester, (2E,4E)- [ACD/Index Name]
2,4-pentadienoic acid, 5-phenyl-, (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10R,10aS)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-6-oxo-2-phenyl-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-10-yl ester, (2E,4E)-
Mezerein [Wiki]
[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (2E,4E)-5-phenylpenta-2,4-dienoate
Daphnetoxin, 12-[(1-oxo-5-phenyl-2,4-pentadienyl)oxy]-, [12β(E,E)]-

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.681
Molar Refractivity: 172.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 8.52
ACD/LogD (pH 5.5): 6.61
ACD/BCF (pH 5.5): 62548.71
ACD/KOC (pH 5.5): 94343.90
ACD/LogD (pH 7.4): 6.61
ACD/BCF (pH 7.4): 62533.54
ACD/KOC (pH 7.4): 94321.01
Polar Surface Area: 144 Å2
Polarizability: 68.2±0.5 10-24cm3
Surface Tension: 70.2±5.0 dyne/cm
Molar Volume: 455.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement