ChemSpider 2D Image | (3alpha,4alpha,8alpha)-4,15-Diacetoxy-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate | C24H34O9

(3α,4α,8α)-4,15-Diacetoxy-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate

  • Molecular FormulaC24H34O9
  • Average mass466.521 Da
  • Monoisotopic mass466.220276 Da
  • ChemSpider ID23224835

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3α,4α,8α)-4,15-bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate
(3α,4α,8α)-4,15-Diacetoxy-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate [ACD/IUPAC Name]
(3α,4α,8α)-4,15-Diacetoxy-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
3-Méthylbutanoate de (3α,4α,8α)-4,15-diacétoxy-3-hydroxy-12,13-époxytrichothec-9-én-8-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, (3α,4α,8α)-4,15-bis(acetyloxy)-12,13-epoxy-3-hydroxytrichothec-9-en-8-yl ester [ACD/Index Name]
(1'S,2'R,4'S,7'R,9'R,10'R,11'R)-11'-(acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-4'-yl 3-methylbutanoate
Trichothecene analogue

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

Density: 1.3±0.1 g/cm3
Boiling Point: 544.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.7±6.0 kJ/mol
Flash Point: 177.0±23.6 °C
Index of Refraction: 1.547
Molar Refractivity: 115.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.40
ACD/KOC (pH 5.5): 332.47
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.40
ACD/KOC (pH 7.4): 332.47
Polar Surface Area: 121 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 363.3±5.0 cm3

Click to predict properties on the Chemicalize site


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