ChemSpider 2D Image | (1R,2R,4S,6S,7S,8S,10R,11S,12R,16S,17S,18R)-6,7-Dihydroxy-16-isopropenyl-4,8,18-trimethyl-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-17-yl benzoate | C34H36O9

(1R,2R,4S,6S,7S,8S,10R,11S,12R,16S,17S,18R)-6,7-Dihydroxy-16-isopropenyl-4,8,18-trimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-17-yl benzoate

  • Molecular FormulaC34H36O9
  • Average mass588.644 Da
  • Monoisotopic mass588.235962 Da
  • ChemSpider ID28429445

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

(1R,2R,4S,6S,7S,8S,10R,11S,12R,16S,17S,18R)-6,7-Dihydroxy-16-isopropenyl-4,8,18-trimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-17-yl benzoate [ACD/IUPAC Name]
(1R,2R,4S,6S,7S,8S,10R,11S,12R,16S,17S,18R)-6,7-Dihydroxy-16-isopropenyl-4,8,18-trimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-17-yl-benzoat [German] [ACD/IUPAC Name]
6H-2,8b-Epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one, 10-(benzoyloxy)dodecahydro-5,5a-dihydroxy-4a,7,9-trimethyl-10a-(1-methylethenyl)-2-phenyl-, (3aR,3bS,3cR,4aS,5S,5aS,7S,8aR,8bR,9R,10S,10a S)- [ACD/Index Name]
Benzoate de (1R,2R,4S,6S,7S,8S,10R,11S,12R,16S,17S,18R)-6,7-dihydroxy-16-isopropényl-4,8,18-triméthyl-5-oxo-14-phényl-9,13,15,19-tétraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadéc-17-yle [French] [ACD/IUPAC Name]
trigoheterin E, (rel)-

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: 1.657
Molar Refractivity: 152.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 7.80
ACD/LogD (pH 5.5): 6.61
ACD/BCF (pH 5.5): 62185.86
ACD/KOC (pH 5.5): 93951.91
ACD/LogD (pH 7.4): 6.61
ACD/BCF (pH 7.4): 62183.33
ACD/KOC (pH 7.4): 93948.10
Polar Surface Area: 124 Å2
Polarizability: 60.5±0.5 10-24cm3
Surface Tension: 65.4±5.0 dyne/cm
Molar Volume: 414.5±5.0 cm3

Click to predict properties on the Chemicalize site


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