ChemSpider 2D Image | (3alpha,12alpha,23S)-12-Hydroxy-24-(hydroxymethyl)-26-oxo-23,26-epoxylanosta-8,24-dien-3-yl methyl (3S)-3-hydroxy-3-methylpentanedioate | C38H58O9

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

  • Molecular FormulaC38H58O9
  • Average mass658.862 Da
  • Monoisotopic mass658.408081 Da
  • ChemSpider ID78442190

  • 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-(hydroxyméthyl)-26-oxo-23,26-époxylanosta-8,24-dién-3-yle et de méthyle [French] [ACD/IUPAC Name]
(3α,12α,23S)-12-Hydroxy-24-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-26-oxolanosta-8,24-dien-3-yl methyl ester, (3S)- [ACD/Index Name]
Palustrisolide C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 757.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 125.9±6.0 kJ/mol
Flash Point: 226.1±26.4 °C
Index of Refraction: 1.561
Molar Refractivity: 176.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 6.30
ACD/LogD (pH 5.5): 6.30
ACD/BCF (pH 5.5): 35952.56
ACD/KOC (pH 5.5): 63470.96
ACD/LogD (pH 7.4): 6.30
ACD/BCF (pH 7.4): 35952.48
ACD/KOC (pH 7.4): 63470.83
Polar Surface Area: 140 Å2
Polarizability: 70.1±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 545.5±5.0 cm3

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