ChemSpider 2D Image | (3S)-3-Hydroxy-5-{[(3beta,12alpha,23S)-12-hydroxy-24-methyl-26-oxo-23,26-epoxylanosta-8,24-dien-3-yl]oxy}-3-methyl-5-oxopentanoic acid | C37H56O8

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

  • Molecular FormulaC37H56O8
  • Average mass628.836 Da
  • Monoisotopic mass628.397522 Da
  • ChemSpider ID78442192

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3S)-3-Hydroxy-5-{[(3β,12α,23S)-12-hydroxy-24-methyl-26-oxo-23,26-epoxylanosta-8,24-dien-3-yl]oxy}-3-methyl-5-oxopentanoic acid [ACD/IUPAC Name]
(3S)-3-Hydroxy-5-{[(3β,12α,23S)-12-hydroxy-24-methyl-26-oxo-23,26-epoxylanosta-8,24-dien-3-yl]oxy}-3-methyl-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide (3S)-3-hydroxy-5-{[(3β,12α,23S)-12-hydroxy-24-méthyl-26-oxo-23,26-époxylanosta-8,24-dién-3-yl]oxy}-3-méthyl-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 3-hydroxy-3-methyl-, mono[(3β,12α,23S)-23,26-epoxy-12-hydroxy-24-methyl-26-oxolanosta-8,24-dien-3-yl] ester, (3S)- [ACD/Index Name]
Palustrisolide 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: 759.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 126.2±6.0 kJ/mol
Flash Point: 230.0±26.4 °C
Index of Refraction: 1.564
Molar Refractivity: 170.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.31
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 2029.26
ACD/KOC (pH 5.5): 3277.94
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 35.25
ACD/KOC (pH 7.4): 56.94
Polar Surface Area: 130 Å2
Polarizability: 67.6±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 523.6±5.0 cm3

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