ChemSpider 2D Image | Methyl (1alpha,3beta,9beta,24S)-1,3,21,24-tetrahydroxy-9,19-cyclolanost-25-en-28-oate | C31H50O6

Methyl (1α,3β,9β,24S)-1,3,21,24-tetrahydroxy-9,19-cyclolanost-25-en-28-oate

  • Molecular FormulaC31H50O6
  • Average mass518.725 Da
  • Monoisotopic mass518.360718 Da
  • ChemSpider ID8777371

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1α,3β,9β,24S)-1,3,21,24-Tétrahydroxy-9,19-cyclolanost-25-én-28-oate de méthyle [French] [ACD/IUPAC Name]
9,19-Cyclolanost-25-en-28-oic acid, 1,3,21,24-tetrahydroxy-, methyl ester, (1α,3β,9β,24S)- [ACD/Index Name]
Methyl (1α,3β,9β,24S)-1,3,21,24-tetrahydroxy-9,19-cyclolanost-25-en-28-oate [ACD/IUPAC Name]
Methyl-(1α,3β,9β,24S)-1,3,21,24-tetrahydroxy-9,19-cyclolanost-25-en-28-oat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL475877/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 657.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.8±6.0 kJ/mol
Flash Point: 206.5±25.0 °C
Index of Refraction: 1.571
Molar Refractivity: 142.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1092.73
ACD/KOC (pH 5.5): 5206.75
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1092.73
ACD/KOC (pH 7.4): 5206.75
Polar Surface Area: 107 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 434.8±5.0 cm3

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