ChemSpider 2D Image | (3R)-5-{[(2alpha,3beta,12beta)-3-Acetoxy-12,25-dihydroxy-24-oxolanost-8-en-2-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid | C38H60O10

(3R)-5-{[(2α,3β,12β)-3-Acetoxy-12,25-dihydroxy-24-oxolanost-8-en-2-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

  • Molecular FormulaC38H60O10
  • Average mass676.877 Da
  • Monoisotopic mass676.418640 Da
  • ChemSpider ID129236741

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3R)-5-{[(2α,3β,12β)-3-Acetoxy-12,25-dihydroxy-24-oxolanost-8-en-2-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid [ACD/IUPAC Name]
(3R)-5-{[(2α,3β,12β)-3-Acetoxy-12,25-dihydroxy-24-oxolanost-8-en-2-yl]oxy}-3-hydroxy-3-methyl-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide (3R)-5-{[(2α,3β,12β)-3-acétoxy-12,25-dihydroxy-24-oxolanost-8-én-2-yl]oxy}-3-hydroxy-3-méthyl-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 3-hydroxy-3-methyl-, mono[(2α,3β,12β)-3-(acetyloxy)-12,25-dihydroxy-24-oxolanost-8-en-2-yl] ester, (3R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 768.6±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: 227.5±26.4 °C
Index of Refraction: 1.554
Molar Refractivity: 179.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 476.05
ACD/KOC (pH 5.5): 1161.11
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 8.27
ACD/KOC (pH 7.4): 20.17
Polar Surface Area: 168 Å2
Polarizability: 71.1±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 559.7±5.0 cm3

Click to predict properties on the Chemicalize site


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