ChemSpider 2D Image | (1R,2R,4S,5S,6R,7S,8R,10S,11S,12R,16S,17S,18R)-5,6,7-Trihydroxy-16-isopropenyl-4,8,18-trimethyl-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 | C34H38O9

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

  • Molecular FormulaC34H38O9
  • Average mass590.660 Da
  • Monoisotopic mass590.251587 Da
  • ChemSpider ID26345805

  • defined stereocentres - 13 of 14 defined stereocentres

More details:

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

(1R,2R,4S,5S,6R,7S,8R,10S,11S,12R,16S,17S,18R)-5,6,7-Trihydroxy-16-isopropenyl-4,8,18-trimethyl-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,5S,6R,7S,8R,10S,11S,12R,16S,17S,18R)-5,6,7-Trihydroxy-16-isopropenyl-4,8,18-trimethyl-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]
5aH-2,8b-Epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxole-5,5a,6,10-tetrol, dodecahydro-4a,7,9-trimethyl-10a-(1-methylethenyl)-2-phenyl-, 10-benzoate, (3aR,3bS,3cS,4aR,5S,5aR,6S,7S,8aR,8bR,9R,10S,10aS )- [ACD/Index Name]
Benzoate de (1R,2R,4S,5S,6R,7S,8R,10S,11S,12R,16S,17S,18R)-5,6,7-trihydroxy-16-isopropényl-4,8,18-triméthyl-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]
(1R,2R,4S,5S,6R,7S,8R,10S,11S,12R,16S,17S,18R)-5,6,7-Trihydroxy-16-isopropenyl-4,8,18-trimethyl-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
trigonosin A

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: 1.663
Molar Refractivity: 153.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 7.90
ACD/LogD (pH 5.5): 6.74
ACD/BCF (pH 5.5): 77891.83
ACD/KOC (pH 5.5): 110384.89
ACD/LogD (pH 7.4): 6.74
ACD/BCF (pH 7.4): 77891.57
ACD/KOC (pH 7.4): 110384.52
Polar Surface Area: 127 Å2
Polarizability: 61.0±0.5 10-24cm3
Surface Tension: 66.9±5.0 dyne/cm
Molar Volume: 415.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement