ChemSpider 2D Image | (3S)-5-{[(2alpha,3beta,12alpha,21S,24R)-3-Acetoxy-12,21,25-trihydroxy-21,24-epoxylanost-8-en-2-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid | C38H60O11

(3S)-5-{[(2α,3β,12α,21S,24R)-3-Acetoxy-12,21,25-trihydroxy-21,24-epoxylanost-8-en-2-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

  • Molecular FormulaC38H60O11
  • Average mass692.876 Da
  • Monoisotopic mass692.413574 Da
  • ChemSpider ID24711309

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(3S)-5-{[(2α,3β,12α,21S,24R)-3-Acetoxy-12,21,25-trihydroxy-21,24-epoxylanost-8-en-2-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid [ACD/IUPAC Name]
(3S)-5-{[(2α,3β,12α,21S,24R)-3-Acetoxy-12,21,25-trihydroxy-21,24-epoxylanost-8-en-2-yl]oxy}-3-hydroxy-3-methyl-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide (3S)-5-{[(2α,3β,12α,21S,24R)-3-acétoxy-12,21,25-trihydroxy-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,12α,21S,24R)-3-(acetyloxy)-21,24-epoxy-12,21,25-trihydroxylanost-8-en-2-yl] ester, (3S)- [ACD/Index Name]
Hebelomic Acid A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 796.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 132.0±6.0 kJ/mol
Flash Point: 237.6±26.4 °C
Index of Refraction: 1.572
Molar Refractivity: 180.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 40.80
ACD/KOC (pH 5.5): 200.05
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.47
Polar Surface Area: 180 Å2
Polarizability: 71.5±0.5 10-24cm3
Surface Tension: 57.2±5.0 dyne/cm
Molar Volume: 548.5±5.0 cm3

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