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ChemSpider 2D Image | (3S,5R)-atorvastatin | C33H35FN2O5

(3S,5R)-atorvastatin

  • Molecular FormulaC33H35FN2O5
  • Average mass558.640 Da
  • Monoisotopic mass558.252991 Da
  • ChemSpider ID32701391
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3S,5R)-7-[2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid [ACD/IUPAC Name]
(3S,5R)-7-[2-(4-Fluorphenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptansäure [German] [ACD/IUPAC Name]
(3S,5R)-atorvastatin
1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, (βS,δR)- [ACD/Index Name]
887324-52-9 [RN]
Acide (3S,5R)-7-[2-(4-fluorophényl)-5-isopropyl-3-phényl-4-(phénylcarbamoyl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoïque [French] [ACD/IUPAC Name]
(3S,5R)-7-[3-(PHENYLCARBAMOYL)-5-(4-FLUOROPHENYL)-2-ISOPROPYL-4-PHENYL-1H-PYRROL-1-YL]-3,5-DIHYDROXYHEPTANOIC ACID
134523-00-5 [RN]
Atorvastatin [Wiki]
Atorvastatin EP Impurity B (Calcium Salt)
More...

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

W6MO59C0CE [DBID]
UNII:W6MO59C0CE [DBID]
UNII-W6MO59C0CE [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 722.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.7±3.0 kJ/mol
Flash Point: 390.6±32.9 °C
Index of Refraction: 1.603
Molar Refractivity: 155.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 55.92
ACD/KOC (pH 5.5): 259.15
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.40
Polar Surface Area: 112 Å2
Polarizability: 61.5±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 451.9±7.0 cm3

Click to predict properties on the Chemicalize site






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