ChemSpider 2D Image | 4-Hydroxy-3-{[(3alpha,10alpha,13beta,14beta)-3-hydroxy-13,14-dimethylpodocarp-9(11)-en-14-yl]methyl}benzoic acid | C27H38O4

4-Hydroxy-3-{[(3α,10α,13β,14β)-3-hydroxy-13,14-dimethylpodocarp-9(11)-en-14-yl]methyl}benzoic acid

  • Molecular FormulaC27H38O4
  • Average mass426.588 Da
  • Monoisotopic mass426.277008 Da
  • ChemSpider ID23326518

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

4-Hydroxy-3-{[(3α,10α,13β,14β)-3-hydroxy-13,14-dimethylpodocarp-9(11)-en-14-yl]methyl}benzoesäure [German] [ACD/IUPAC Name]
4-Hydroxy-3-{[(3α,10α,13β,14β)-3-hydroxy-13,14-dimethylpodocarp-9(11)-en-14-yl]methyl}benzoic acid [ACD/IUPAC Name]
Acide 4-hydroxy-3-{[(3α,10α,13β,14β)-3-hydroxy-13,14-diméthylpodocarp-9(11)-én-14-yl]méthyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[(1R,2R,4bR,7R,8aR,10aS)-1,2,3,4b,5,6,7,8,8a,9,10,10a-dodecahydro-7-hydroxy-1,2,4b,8,8-pentamethyl-1-phenanthrenyl]methyl]-4-hydroxy- [ACD/Index Name]
8-[(5-carboxy-2-hydroxy)benzyl]-2-hydroxy-1,1,4a,7, 8-pentamethyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydrophenanthrene
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL454307/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 578.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 317.6±26.6 °C
Index of Refraction: 1.592
Molar Refractivity: 122.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.64
ACD/LogD (pH 5.5): 6.36
ACD/BCF (pH 5.5): 22853.41
ACD/KOC (pH 5.5): 23384.75
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 482.79
ACD/KOC (pH 7.4): 494.01
Polar Surface Area: 78 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 361.1±5.0 cm3

Click to predict properties on the Chemicalize site


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