ChemSpider 2D Image | (3alpha,12alpha,23S)-12-Hydroxy-24-methyl-26-oxo-23,26-epoxylanosta-8,24-dien-3-yl methyl (3S)-3-hydroxy-3-methylpentanedioate | C38H58O8

(3α,12α,23S)-12-Hydroxy-24-methyl-26-oxo-23,26-epoxylanosta-8,24-dien-3-yl methyl (3S)-3-hydroxy-3-methylpentanedioate

  • Molecular FormulaC38H58O8
  • Average mass642.862 Da
  • Monoisotopic mass642.413147 Da
  • ChemSpider ID78442188

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3S)-3-Hydroxy-3-méthylpentanedioate de (3α,12α,23S)-12-hydroxy-24-méthyl-26-oxo-23,26-époxylanosta-8,24-dién-3-yle et de méthyle [French] [ACD/IUPAC Name]
(3α,12α,23S)-12-Hydroxy-24-methyl-26-oxo-23,26-epoxylanosta-8,24-dien-3-yl methyl (3S)-3-hydroxy-3-methylpentanedioate [ACD/IUPAC Name]
(3α,12α,23S)-12-Hydroxy-24-methyl-26-oxo-23,26-epoxylanosta-8,24-dien-3-yl-methyl-(3S)-3-hydroxy-3-methylpentandioat [German] [ACD/IUPAC Name]
Pentanedioic acid, 3-hydroxy-3-methyl-, (3α,12α,23S)-23,26-epoxy-12-hydroxy-24-methyl-26-oxolanosta-8,24-dien-3-yl methyl ester, (3S)- [ACD/Index Name]
Palustrisolide 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: 725.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 121.0±6.0 kJ/mol
Flash Point: 215.3±26.4 °C
Index of Refraction: 1.552
Molar Refractivity: 175.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.85
ACD/LogD (pH 5.5): 7.08
ACD/BCF (pH 5.5): 141215.80
ACD/KOC (pH 5.5): 168991.08
ACD/LogD (pH 7.4): 7.08
ACD/BCF (pH 7.4): 141215.48
ACD/KOC (pH 7.4): 168990.72
Polar Surface Area: 119 Å2
Polarizability: 69.5±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 548.4±5.0 cm3

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