ChemSpider 2D Image | (3alpha,16alpha)-16-Hydroxy-3-{[(3S)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-24-methylenelanost-8-en-21-oic acid | C38H60O8

(3α,16α)-16-Hydroxy-3-{[(3S)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-24-methylenelanost-8-en-21-oic acid

  • Molecular FormulaC38H60O8
  • Average mass644.878 Da
  • Monoisotopic mass644.428833 Da
  • ChemSpider ID78442187

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3α,16α)-16-Hydroxy-3-{[(3S)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-24-methylenelanost-8-en-21-oic acid [ACD/IUPAC Name]
(3α,16α)-16-Hydroxy-3-{[(3S)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-24-methylenlanost-8-en-21-säure [German] [ACD/IUPAC Name]
Acide (3α,16α)-16-hydroxy-3-{[(3S)-3-hydroxy-5-méthoxy-3-méthyl-5-oxopentanoyl]oxy}-24-méthylènelanost-8-én-21-oïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 3-hydroxy-3-methyl-, (3α,16α)-16,21-dihydroxy-24-methylene-21-oxolanost-8-en-3-yl methyl ester, (3S)- [ACD/Index Name]
Palustrisoic acid H

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

Density: 1.1±0.1 g/cm3
Boiling Point: 718.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.9±6.0 kJ/mol
Flash Point: 211.0±26.4 °C
Index of Refraction: 1.545
Molar Refractivity: 177.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 7.99
ACD/LogD (pH 5.5): 6.74
ACD/BCF (pH 5.5): 45105.07
ACD/KOC (pH 5.5): 39292.34
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 708.74
ACD/KOC (pH 7.4): 617.40
Polar Surface Area: 130 Å2
Polarizability: 70.2±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 560.6±5.0 cm3

Click to predict properties on the Chemicalize site


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