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

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

  • Molecular FormulaC24H34O9
  • Average mass466.521 Da
  • Monoisotopic mass466.220276 Da
  • ChemSpider ID24718637

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3α,4β,8α,12R)-4,15-Diacetoxy-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl valerate [ACD/IUPAC Name]
(3α,4β,8α,12R)-4,15-Diacetoxy-3-hydroxy-12,13-epoxytrichothec-9-en-8-ylvalerat [German] [ACD/IUPAC Name]
Pentanoic acid, (3α,4β,8α)-4,15-bis(acetyloxy)-12,13-epoxy-3-hydroxytrichothec-9-en-8-yl ester [ACD/Index Name]
Valérate de (3α,4β,8α,12R)-4,15-diacétoxy-3-hydroxy-12,13-époxytrichothec-9-én-8-yle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL519640/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 549.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.3±6.0 kJ/mol
Flash Point: 178.8±23.6 °C
Index of Refraction: 1.548
Molar Refractivity: 115.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 25.08
ACD/KOC (pH 5.5): 349.30
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 25.08
ACD/KOC (pH 7.4): 349.30
Polar Surface Area: 121 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 362.7±5.0 cm3

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