ChemSpider 2D Image | 5-{[(2alpha,3beta,5xi,20S,21R,24R)-3-Acetoxy-21,25-dihydroxy-21,24-epoxylanost-8-en-2-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid | C38H60O10

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

  • Molecular FormulaC38H60O10
  • Average mass676.877 Da
  • Monoisotopic mass676.418640 Da
  • ChemSpider ID78443749

  • 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,21R,24R)-3-Acetoxy-21,25-dihydroxy-21,24-epoxylanost-8-en-2-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid [ACD/IUPAC Name]
5-{[(2α,3β,5ξ,20S,21R,24R)-3-Acetoxy-21,25-dihydroxy-21,24-epoxylanost-8-en-2-yl]oxy}-3-hydroxy-3-methyl-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-{[(2α,3β,5ξ,20S,21R,24R)-3-acétoxy-21,25-dihydroxy-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,21R,24R)-3-(acetyloxy)-21,24-epoxy-21,25-dihydroxylanost-8-en-2-yl] ester [ACD/Index Name]
Hebelomic acid E

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

Density: 1.2±0.1 g/cm3
Boiling Point: 768.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.6±6.0 kJ/mol
Flash Point: 228.4±26.4 °C
Index of Refraction: 1.563
Molar Refractivity: 178.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 526.11
ACD/KOC (pH 5.5): 1247.33
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 9.14
ACD/KOC (pH 7.4): 21.67
Polar Surface Area: 160 Å2
Polarizability: 70.9±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 550.7±5.0 cm3

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