ChemSpider 2D Image | 5-{[(2alpha,3beta,5xi,20S,21S,24R)-3,21-Diacetoxy-25-hydroxy-21,24-epoxylanost-8-en-2-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid | C40H62O11

5-{[(2α,3β,5ξ,20S,21S,24R)-3,21-Diacetoxy-25-hydroxy-21,24-epoxylanost-8-en-2-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

  • Molecular FormulaC40H62O11
  • Average mass718.914 Da
  • Monoisotopic mass718.429199 Da
  • ChemSpider ID78443731

  • defined stereocentres - 8 of 11 defined stereocentres

More details:

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

5-{[(2α,3β,5ξ,20S,21S,24R)-3,21-Diacetoxy-25-hydroxy-21,24-epoxylanost-8-en-2-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid [ACD/IUPAC Name]
5-{[(2α,3β,5ξ,20S,21S,24R)-3,21-Diacetoxy-25-hydroxy-21,24-epoxylanost-8-en-2-yl]oxy}-3-hydroxy-3-methyl-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-{[(2α,3β,5ξ,20S,21S,24R)-3,21-diacétoxy-25-hydroxy-21,24-époxylanost-8-én-2-yl]oxy}-3-hydroxy-3-méthyl-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 3-hydroxy-3-methyl-, mono[(2α,3β,5ξ,20S,21S,24R)-3,21-bis(acetyloxy)-21,24-epoxy-25-hydroxylanost-8-en-2-yl] ester [ACD/Index Name]
Hebelomic Acid F

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

Density: 1.2±0.1 g/cm3
Boiling Point: 773.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.4±6.0 kJ/mol
Flash Point: 225.6±26.4 °C
Index of Refraction: 1.554
Molar Refractivity: 188.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 6.36
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 1810.36
ACD/KOC (pH 5.5): 3020.93
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 31.45
ACD/KOC (pH 7.4): 52.48
Polar Surface Area: 166 Å2
Polarizability: 74.7±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 588.1±5.0 cm3

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