ChemSpider 2D Image | Trigonosin D | C33H42O12

Trigonosin D

  • Molecular FormulaC33H42O12
  • Average mass630.679 Da
  • Monoisotopic mass630.267639 Da
  • ChemSpider ID26347074

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-8,10,12-Triacetoxy-2,6,15-trihydroxy-9-isopropenyl-3,7,13-trimethyl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadec-9-yl benzoate [ACD/IUPAC Name]
(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-8,10,12-Triacetoxy-2,6,15-trihydroxy-9-isopropenyl-3,7,13-trimethyl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadec-9-yl-benzoat [German] [ACD/IUPAC Name]
3a,5-Methano-3aH-benzo[d]cyclopent[b]oxepin-3,6,7,8,9,10a,11(5H)-heptol, decahydro-2,5,10-trimethyl-8-(1-methylethenyl)-, 6,7,9-triacetate 8-benzoate, (2S,3S,3aR,5R,6S,6aS,7R,8S,9S,10R,10aR,10bS,11R)- [ACD/Index Name]
Benzoate de (1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-8,10,12-triacétoxy-2,6,15-trihydroxy-9-isopropényl-3,7,13-triméthyl-14-oxatétracyclo[11.1.1.01,5.06,11]pentadéc-9-yle [French] [ACD/IUPAC Name]
Trigonosin D
(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-8,10,12-Triacetoxy-2,6,15-trihydroxy-9-isopropenyl-3,7,13-trimethyl-14-oxatetracyclo[11.1.1.0[1,5].0[6,11]]pentadec-9-yl benzoate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 706.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.5±3.0 kJ/mol
Flash Point: 218.4±26.4 °C
Index of Refraction: 1.589
Molar Refractivity: 156.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 5499.01
ACD/KOC (pH 5.5): 16553.42
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5498.94
ACD/KOC (pH 7.4): 16553.22
Polar Surface Area: 175 Å2
Polarizability: 62.1±0.5 10-24cm3
Surface Tension: 59.8±5.0 dyne/cm
Molar Volume: 465.1±5.0 cm3

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