ChemSpider 2D Image | (3R,5S,6E)-7-[7-(3,4-Dimethoxybenzyl)-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-indazol-3-yl]-3,5-dihydroxy-6-heptenoic acid | C29H33FN2O6

(3R,5S,6E)-7-[7-(3,4-Dimethoxybenzyl)-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-indazol-3-yl]-3,5-dihydroxy-6-heptenoic acid

  • Molecular FormulaC29H33FN2O6
  • Average mass524.581 Da
  • Monoisotopic mass524.232239 Da
  • ChemSpider ID25064528

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(3R,5S,6E)-7-[7-(3,4-Dimethoxybenzyl)-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-indazol-3-yl]-3,5-dihydroxy-6-heptenoic acid [ACD/IUPAC Name]
(3R,5S,6E)-7-[7-(3,4-Dimethoxybenzyl)-2-(4-fluorphenyl)-4,5,6,7-tetrahydro-2H-indazol-3-yl]-3,5-dihydroxy-6-heptensäure [German] [ACD/IUPAC Name]
6-Heptenoic acid, 7-[7-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-indazol-3-yl]-3,5-dihydroxy-, (3R,5S,6E)- [ACD/Index Name]
Acide (3R,5S,6E)-7-[7-(3,4-diméthoxybenzyl)-2-(4-fluorophényl)-4,5,6,7-tétrahydro-2H-indazol-3-yl]-3,5-dihydroxy-6-hepténoïque [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1206991/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 763.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.7±3.0 kJ/mol
Flash Point: 415.7±32.9 °C
Index of Refraction: 1.604
Molar Refractivity: 138.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 9.81
ACD/KOC (pH 5.5): 73.65
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.26
Polar Surface Area: 114 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 403.5±7.0 cm3

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