ChemSpider 2D Image | (3alpha,12beta,25S)-12-Hydroxy-3-[(3-methoxy-3-oxopropanoyl)oxy]-24-methylenelanost-8-en-26-oic acid | C35H54O7

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

  • Molecular FormulaC35H54O7
  • Average mass586.799 Da
  • Monoisotopic mass586.386963 Da
  • ChemSpider ID78443388

  • 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-methylenelanost-8-en-26-oic acid [ACD/IUPAC Name]
(3α,12β,25S)-12-Hydroxy-3-[(3-methoxy-3-oxopropanoyl)oxy]-24-methylenlanost-8-en-26-säure [German] [ACD/IUPAC Name]
Acide (3α,12β,25S)-12-hydroxy-3-[(3-méthoxy-3-oxopropanoyl)oxy]-24-méthylènelanost-8-én-26-oïque [French] [ACD/IUPAC Name]
Propanedioic acid, (3α,12β,25S)-12,26-dihydroxy-24-methylene-26-oxolanost-8-en-3-yl methyl ester [ACD/Index Name]
Officimalonic 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: 652.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 110.0±6.0 kJ/mol
Flash Point: 194.0±25.0 °C
Index of Refraction: 1.541
Molar Refractivity: 161.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 8.05
ACD/LogD (pH 5.5): 6.77
ACD/BCF (pH 5.5): 48457.81
ACD/KOC (pH 5.5): 41978.13
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 761.45
ACD/KOC (pH 7.4): 659.63
Polar Surface Area: 110 Å2
Polarizability: 64.1±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 514.9±5.0 cm3

Click to predict properties on the Chemicalize site


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