ChemSpider 2D Image | (1R,2R,6S,7S,10S,11S,12R,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.0~1,11~.0~2,6~.0~8,10~.0~12,16~]nonadec-3-en-17-y l (2E,4E)-5-phenyl-2,4-pentadienoate | C38H38O10

(1R,2R,6S,7S,10S,11S,12R,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-y l (2E,4E)-5-phenyl-2,4-pentadienoate

  • Molecular FormulaC38H38O10
  • Average mass654.702 Da
  • Monoisotopic mass654.246521 Da
  • ChemSpider ID4939140

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 12 defined stereocentres

More details:

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

(1R,2R,6S,7S,10S,11S,12R,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-y
 l (2E,4E)-5-phenyl-2,4-pentadienoate [ACD/IUPAC Name]
(1R,2R,6S,7S,10S,11S,12R,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-y
 l-(2E,4E)-5-phenyl-2,4-pentadienoat [German] [ACD/IUPAC Name]
(2E,4E)-5-Phényl-2,4-pentadiénoate de (1R,2R,6S,7S,10S,11S,12R,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-, (3aR,3bS,3cS,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)- [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)azulene(5,4-e)-1,3-benzodioxol-10-yl ester, (2E,4E)-
Daphnetoxin, 12-((1-oxo-5-phenyl-2,4-pentadienyl)oxy)-, (12-β(E,E))-
Meserein
Mezerein [Wiki]

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

BRN 1675867 [DBID]
CCRIS 4674 [DBID]
NSC 239072 [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:
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


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