ChemSpider 2D Image | (3beta,12beta,25S)-3-{[(3S)-4-Carboxy-3-hydroxy-3-methylbutanoyl]oxy}-12-hydroxy-24-methylenelanost-8-en-26-oic acid | C37H58O8

(3β,12β,25S)-3-{[(3S)-4-Carboxy-3-hydroxy-3-methylbutanoyl]oxy}-12-hydroxy-24-methylenelanost-8-en-26-oic acid

  • Molecular FormulaC37H58O8
  • Average mass630.852 Da
  • Monoisotopic mass630.413147 Da
  • ChemSpider ID78442197

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β,12β,25S)-3-{[(3S)-4-Carboxy-3-hydroxy-3-methylbutanoyl]oxy}-12-hydroxy-24-methylenelanost-8-en-26-oic acid [ACD/IUPAC Name]
(3β,12β,25S)-3-{[(3S)-4-Carboxy-3-hydroxy-3-methylbutanoyl]oxy}-12-hydroxy-24-methylenlanost-8-en-26-säure [German] [ACD/IUPAC Name]
Acide (3β,12β,25S)-3-{[(3S)-4-carboxy-3-hydroxy-3-méthylbutanoyl]oxy}-12-hydroxy-24-méthylènelanost-8-én-26-oïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 3-hydroxy-3-methyl-, mono[(3β,12β,25S)-12,26-dihydroxy-24-methylene-26-oxolanost-8-en-3-yl] ester, (3S)- [ACD/Index Name]
Palustrisoic acid 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: 750.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 124.8±6.0 kJ/mol
Flash Point: 225.0±26.4 °C
Index of Refraction: 1.556
Molar Refractivity: 172.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 7.44
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 783.98
ACD/KOC (pH 5.5): 887.20
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 3.26
ACD/KOC (pH 7.4): 3.69
Polar Surface Area: 141 Å2
Polarizability: 68.3±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 535.8±5.0 cm3

Click to predict properties on the Chemicalize site


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