ChemSpider 2D Image | (3beta,6beta,12alpha,25S)-3-{[(3S)-4-Carboxy-3-hydroxy-3-methylbutanoyl]oxy}-6,12-dihydroxy-24-methylenelanost-8-en-26-oic acid | C37H58O9

(3β,6β,12α,25S)-3-{[(3S)-4-Carboxy-3-hydroxy-3-methylbutanoyl]oxy}-6,12-dihydroxy-24-methylenelanost-8-en-26-oic acid

  • Molecular FormulaC37H58O9
  • Average mass646.851 Da
  • Monoisotopic mass646.408081 Da
  • ChemSpider ID78442193

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3β,6β,12α,25S)-3-{[(3S)-4-Carboxy-3-hydroxy-3-methylbutanoyl]oxy}-6,12-dihydroxy-24-methylenelanost-8-en-26-oic acid [ACD/IUPAC Name]
(3β,6β,12α,25S)-3-{[(3S)-4-Carboxy-3-hydroxy-3-methylbutanoyl]oxy}-6,12-dihydroxy-24-methylenlanost-8-en-26-säure [German] [ACD/IUPAC Name]
Acide (3β,6β,12α,25S)-3-{[(3S)-4-carboxy-3-hydroxy-3-méthylbutanoyl]oxy}-6,12-dihydroxy-24-méthylènelanost-8-én-26-oïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 3-hydroxy-3-methyl-, mono[(3β,6β,12α,25S)-6,12,26-trihydroxy-24-methylene-26-oxolanost-8-en-3-yl] ester, (3S)- [ACD/Index Name]
Palustrisoic acid A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 779.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 129.3±6.0 kJ/mol
Flash Point: 234.5±26.4 °C
Index of Refraction: 1.565
Molar Refractivity: 173.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 69.10
ACD/KOC (pH 5.5): 155.90
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 162 Å2
Polarizability: 68.9±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 533.6±5.0 cm3

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