ChemSpider 2D Image | Meliastatin 3 | C31H48O6

Meliastatin 3

  • Molecular FormulaC31H48O6
  • Average mass516.709 Da
  • Monoisotopic mass516.345093 Da
  • ChemSpider ID9061048
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(13α,14β,16β,17α,23E)-25-Hydroperoxy-16-hydroxy-3-oxolanosta-7,23-dién-21-oate de méthyle [French] [ACD/IUPAC Name]
Lanosta-7,23-dien-21-oic acid, 25-hydroperoxy-16-hydroxy-3-oxo-, methyl ester, (13α,14β,16β,17α,23E)- [ACD/Index Name]
Meliastatin 3
Methyl (13α,14β,16β,17α,23E)-25-hydroperoxy-16-hydroxy-3-oxolanosta-7,23-dien-21-oate [ACD/IUPAC Name]
Methyl-(13α,14β,16β,17α,23E)-25-hydroperoxy-16-hydroxy-3-oxolanosta-7,23-dien-21-oat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 609.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.8±6.0 kJ/mol
Flash Point: 187.3±25.0 °C
Index of Refraction: 1.549
Molar Refractivity: 143.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 6.21
ACD/LogD (pH 5.5): 6.10
ACD/BCF (pH 5.5): 25420.93
ACD/KOC (pH 5.5): 49524.64
ACD/LogD (pH 7.4): 6.10
ACD/BCF (pH 7.4): 25420.46
ACD/KOC (pH 7.4): 49523.72
Polar Surface Area: 93 Å2
Polarizability: 57.0±0.5 10-24cm3
Surface Tension: 46.7±5.0 dyne/cm
Molar Volume: 452.0±5.0 cm3

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