ChemSpider 2D Image | (3alpha,12beta,25S)-12-Hydroxy-3-[(3-methoxy-3-oxopropanoyl)oxy]-24-methylene-23-oxolanost-8-en-26-oic acid | C35H52O8

(3α,12β,25S)-12-Hydroxy-3-[(3-methoxy-3-oxopropanoyl)oxy]-24-methylene-23-oxolanost-8-en-26-oic acid

  • Molecular FormulaC35H52O8
  • Average mass600.783 Da
  • Monoisotopic mass600.366211 Da
  • ChemSpider ID78443383

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3α,12β,25S)-12-Hydroxy-3-[(3-methoxy-3-oxopropanoyl)oxy]-24-methylen-23-oxolanost-8-en-26-säure [German] [ACD/IUPAC Name]
(3α,12β,25S)-12-Hydroxy-3-[(3-methoxy-3-oxopropanoyl)oxy]-24-methylene-23-oxolanost-8-en-26-oic acid [ACD/IUPAC Name]
Acide (3α,12β,25S)-12-hydroxy-3-[(3-méthoxy-3-oxopropanoyl)oxy]-24-méthylène-23-oxolanost-8-én-26-oïque [French] [ACD/IUPAC Name]
Propanedioic acid, (3α,12β,25S)-12,26-dihydroxy-24-methylene-23,26-dioxolanost-8-en-3-yl methyl ester [ACD/Index Name]
Officimalonic acid G

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

Density: 1.2±0.1 g/cm3
Boiling Point: 679.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.1±6.0 kJ/mol
Flash Point: 204.1±25.0 °C
Index of Refraction: 1.545
Molar Refractivity: 161.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 1117.07
ACD/KOC (pH 5.5): 1809.15
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 22.93
ACD/KOC (pH 7.4): 37.14
Polar Surface Area: 127 Å2
Polarizability: 64.2±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 511.6±5.0 cm3

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