ChemSpider 2D Image | (1R,2R,4S,5S,6R,7R,8R,9S,10S,11R,15S,16S,17R)-5,6,7,8,9-Pentahydroxy-15-isopropenyl-4,8,17-trimethyl-13-phenyl-12,14,18-trioxapentacyclo[11.4.1.0~1,10~.0~2,6~.0~11,15~]octadec-16-yl benzoate | C34H40O10

(1R,2R,4S,5S,6R,7R,8R,9S,10S,11R,15S,16S,17R)-5,6,7,8,9-Pentahydroxy-15-isopropenyl-4,8,17-trimethyl-13-phenyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-16-yl benzoate

  • Molecular FormulaC34H40O10
  • Average mass608.675 Da
  • Monoisotopic mass608.262146 Da
  • ChemSpider ID26345042

  • 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,7R,8R,9S,10S,11R,15S,16S,17R)-5,6,7,8,9-Pentahydroxy-15-isopropenyl-4,8,17-trimethyl-13-phenyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-16-yl benzoate [ACD/IUPAC Name]
(1R,2R,4S,5S,6R,7R,8R,9S,10S,11R,15S,16S,17R)-5,6,7,8,9-Pentahydroxy-15-isopropenyl-4,8,17-trimethyl-13-phenyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-16-yl-benzoat [German] [ACD/IUPAC Name]
6aH-2,9b-Epoxyazuleno[4',5':5,6]benzo[1,2-d]-1,3-dioxole-4,5,6,6a,7,11-hexol, dodecahydro-5,8,10-trimethyl-11a-(1-methylethenyl)-2-phenyl-, 11-benzoate, (3aR,3bS,4S,5R,6R,6aR,7S,8S,9aR,9bR,10R,11S,11a S)- [ACD/Index Name]
Benzoate de (1R,2R,4S,5S,6R,7R,8R,9S,10S,11R,15S,16S,17R)-5,6,7,8,9-pentahydroxy-15-isopropényl-4,8,17-triméthyl-13-phényl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadéc-16-yle [French] [ACD/IUPAC Name]
Trigonosin C

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

Density: 1.4±0.1 g/cm3
Boiling Point: 715.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.7±3.0 kJ/mol
Flash Point: 224.8±26.4 °C
Index of Refraction: 1.666
Molar Refractivity: 157.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 4
ACD/LogP: 7.67
ACD/LogD (pH 5.5): 6.06
ACD/BCF (pH 5.5): 23757.08
ACD/KOC (pH 5.5): 47182.19
ACD/LogD (pH 7.4): 6.06
ACD/BCF (pH 7.4): 23756.92
ACD/KOC (pH 7.4): 47181.88
Polar Surface Area: 155 Å2
Polarizability: 62.3±0.5 10-24cm3
Surface Tension: 72.0±5.0 dyne/cm
Molar Volume: 422.8±5.0 cm3

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