ChemSpider 2D Image | 3'-HYDROXY HT-2 TOXIN | C22H32O9

3'-HYDROXY HT-2 TOXIN

  • Molecular FormulaC22H32O9
  • Average mass440.484 Da
  • Monoisotopic mass440.204620 Da
  • ChemSpider ID23326843

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3α,4β,8α)-15-Acetoxy-3,4-dihydroxy-12,13-epoxytrichothec-9-en-8-yl 3-hydroxy-3-methylbutanoate [ACD/IUPAC Name]
(3α,4β,8α)-15-Acetoxy-3,4-dihydroxy-12,13-epoxytrichothec-9-en-8-yl-3-hydroxy-3-methylbutanoat [German] [ACD/IUPAC Name]
3'-HYDROXY HT-2 TOXIN
3-Hydroxy-3-méthylbutanoate de (3α,4β,8α)-15-acétoxy-3,4-dihydroxy-12,13-époxytrichothec-9-én-8-yle [French] [ACD/IUPAC Name]
78368-54-4 [RN]
Butanoic acid, 3-hydroxy-3-methyl-, (3α,4β,8α)-15-(acetyloxy)-12,13-epoxy-3,4-dihydroxytrichothec-9-en-8-yl ester [ACD/Index Name]
(3α,4β,8α)-15-(acetyloxy)-3,4-dihydroxy-12,13-epoxytrichothec-9-en-8-yl 3-hydroxy-3-methylbutanoate
3α,4β-dihydroxy-15-acetoxy-8α-(3-hydroxy-3-methylbutyryloxy)-12,13-epoxytrichothec-9-ene
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL486001/

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

NAE258M59Q [DBID]
UNII:NAE258M59Q [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 596.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.0±6.0 kJ/mol
Flash Point: 202.4±23.6 °C
Index of Refraction: 1.579
Molar Refractivity: 107.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 2.03
ACD/KOC (pH 5.5): 57.78
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 2.03
ACD/KOC (pH 7.4): 57.78
Polar Surface Area: 135 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 59.2±5.0 dyne/cm
Molar Volume: 322.6±5.0 cm3

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