ChemSpider 2D Image | (3alpha,25S)-3-{[(3S)-3-Hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-24-methylene-12-oxolanost-8-en-26-oic acid | C38H58O8

(3α,25S)-3-{[(3S)-3-Hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-24-methylene-12-oxolanost-8-en-26-oic acid

  • Molecular FormulaC38H58O8
  • Average mass642.862 Da
  • Monoisotopic mass642.413147 Da
  • ChemSpider ID78442200

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3α,25S)-3-{[(3S)-3-Hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-24-methylen-12-oxolanost-8-en-26-säure [German] [ACD/IUPAC Name]
(3α,25S)-3-{[(3S)-3-Hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-24-methylene-12-oxolanost-8-en-26-oic acid [ACD/IUPAC Name]
Acide (3α,25S)-3-{[(3S)-3-hydroxy-5-méthoxy-3-méthyl-5-oxopentanoyl]oxy}-24-méthylène-12-oxolanost-8-én-26-oïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 3-hydroxy-3-methyl-, (3α,25S)-26-hydroxy-24-methylene-12,26-dioxolanost-8-en-3-yl methyl ester, (3S)- [ACD/Index Name]
Palustrisoic acid F

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

Density: 1.1±0.1 g/cm3
Boiling Point: 716.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.7±6.0 kJ/mol
Flash Point: 211.2±26.4 °C
Index of Refraction: 1.541
Molar Refractivity: 175.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 7.57
ACD/LogD (pH 5.5): 6.34
ACD/BCF (pH 5.5): 22965.95
ACD/KOC (pH 5.5): 24582.22
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 360.89
ACD/KOC (pH 7.4): 386.29
Polar Surface Area: 127 Å2
Polarizability: 69.7±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 559.5±5.0 cm3

Click to predict properties on the Chemicalize site


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