ChemSpider 2D Image | (3R,5S,6E)-7-[(7S)-7-(4-Biphenylylmethyl)-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-indazol-3-yl]-3,5-dihydroxy-6-heptenoic acid | C33H33FN2O4

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

  • Molecular FormulaC33H33FN2O4
  • Average mass540.625 Da
  • Monoisotopic mass540.242432 Da
  • ChemSpider ID4945167

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3R,5S,6E)-7-[(7S)-7-(4-Biphenylylmethyl)-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-[(7S)-7-(4-Biphenylylmethyl)-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-[(7S)-7-([1,1'-biphenyl]-4-ylmethyl)-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-[(7S)-7-(4-biphénylylméthyl)-2-(4-fluorophényl)-4,5,6,7-tétrahydro-2H-indazol-3-yl]-3,5-dihydroxy-6-hepténoïque [French] [ACD/IUPAC Name]
(3R,5S,6E)-7-[(7S)-7-{[1,1'-BIPHENYL]-4-YLMETHYL}-2-(4-FLUOROPHENYL)-4,5,6,7-TETRAHYDROINDAZOL-3-YL]-3,5-DIHYDROXYHEPT-6-ENOIC ACID
153321-50-7 [RN]
6-Heptenoic acid, 7-(7-((1,1'-biphenyl)-4-ylmethyl)-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-indazol-3-yl)-3,5-dihydroxy-, (3(3S*,5R*,7E),7R*)-
7-(7-((1,1'-biphenyl-4-yl)methyl)-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-indazol-3-yl)-3,5-dihydroxy-6-heptenoic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 798.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 121.8±3.0 kJ/mol
Flash Point: 436.8±32.9 °C
Index of Refraction: 1.630
Molar Refractivity: 152.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 164.79
ACD/KOC (pH 5.5): 555.14
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 2.82
ACD/KOC (pH 7.4): 9.50
Polar Surface Area: 96 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 427.9±7.0 cm3

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