ChemSpider 2D Image | (3S)-3-Hydroxy-3-methyl-5-oxo-5-{[(2alpha,3beta,12alpha,24R)-2,12,24,25-tetrahydroxylanost-8-en-3-yl]oxy}pentanoic acid | C36H60O9

(3S)-3-Hydroxy-3-methyl-5-oxo-5-{[(2α,3β,12α,24R)-2,12,24,25-tetrahydroxylanost-8-en-3-yl]oxy}pentanoic acid

  • Molecular FormulaC36H60O9
  • Average mass636.856 Da
  • Monoisotopic mass636.423706 Da
  • ChemSpider ID29355850

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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(3S)-3-Hydroxy-3-methyl-5-oxo-5-{[(2α,3β,12α,24R)-2,12,24,25-tetrahydroxylanost-8-en-3-yl]oxy}pentanoic acid [ACD/IUPAC Name]
(3S)-3-Hydroxy-3-methyl-5-oxo-5-{[(2α,3β,12α,24R)-2,12,24,25-tetrahydroxylanost-8-en-3-yl]oxy}pentansäure [German] [ACD/IUPAC Name]
Acide (3S)-3-hydroxy-3-méthyl-5-oxo-5-{[(2α,3β,12α,24R)-2,12,24,25-tétrahydroxylanost-8-én-3-yl]oxy}pentanoïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 3-hydroxy-3-methyl-, mono[(2α,3β,12α,24R)-2,12,24,25-tetrahydroxylanost-8-en-3-yl] ester, (3S)- [ACD/Index Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 767.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.4±6.0 kJ/mol
Flash Point: 231.2±26.4 °C
Index of Refraction: 1.568
Molar Refractivity: 171.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 66.50
ACD/KOC (pH 5.5): 283.59
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 1.16
ACD/KOC (pH 7.4): 4.93
Polar Surface Area: 165 Å2
Polarizability: 67.8±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 523.3±5.0 cm3

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