ChemSpider 2D Image | (3S)-5-{[(3beta,6beta,12alpha,23S)-6,12-Dihydroxy-24-methyl-26-oxo-23,26-epoxylanosta-8,24-dien-3-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid | C37H56O9

(3S)-5-{[(3β,6β,12α,23S)-6,12-Dihydroxy-24-methyl-26-oxo-23,26-epoxylanosta-8,24-dien-3-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

  • Molecular FormulaC37H56O9
  • Average mass644.835 Da
  • Monoisotopic mass644.392456 Da
  • ChemSpider ID78442194

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3S)-5-{[(3β,6β,12α,23S)-6,12-Dihydroxy-24-methyl-26-oxo-23,26-epoxylanosta-8,24-dien-3-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid [ACD/IUPAC Name]
(3S)-5-{[(3β,6β,12α,23S)-6,12-Dihydroxy-24-methyl-26-oxo-23,26-epoxylanosta-8,24-dien-3-yl]oxy}-3-hydroxy-3-methyl-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide (3S)-5-{[(3β,6β,12α,23S)-6,12-dihydroxy-24-méthyl-26-oxo-23,26-époxylanosta-8,24-dién-3-yl]oxy}-3-hydroxy-3-méthyl-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 3-hydroxy-3-methyl-, mono[(3β,6β,12α,23S)-23,26-epoxy-6,12-dihydroxy-24-methyl-26-oxolanosta-8,24-dien-3-yl] ester, (3S)- [ACD/Index Name]
Palustrisolide 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: 788.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.8±6.0 kJ/mol
Flash Point: 239.6±26.4 °C
Index of Refraction: 1.573
Molar Refractivity: 171.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 152.10
ACD/KOC (pH 5.5): 512.95
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 2.64
ACD/KOC (pH 7.4): 8.91
Polar Surface Area: 151 Å2
Polarizability: 68.2±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 521.4±5.0 cm3

Click to predict properties on the Chemicalize site


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