Atorvastatin Acyl-b-D-glucuronide

The Atorvastatin Acyl-b-D-glucuronide, with the CAS registry number 463962-58-5, is also known as 1-[(R,dR)-2-(4-Fluorophenyl)-,d-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoate] -D-Glucopyranuronic Acid. It belongs to the product categories of Glucuronides; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. This chemical's molecular formula is C₃₉H₄₃FN₂O₁₁ and molecular weight is 734.7639. What's more, its IUPAC name and systematic name are the same which is called (3R,6R)-6-[(3R,5R)-7-[2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxy-heptanoyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid. It can be used as a metabolite of atorvastatin.

Physical properties about Atorvastatin Acyl-b-D-glucuronide: (1)ACD/LogP: 2.85; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 0.075; (4)ACD/BCF (pH 5.5): 1 ; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.42; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 13; (9)#H bond donors: 7; (10)#Freely Rotating Bonds: 20; (11)Polar Surface Area: 208.01 Å²; (12)Index of Refraction: 1.635; (13)Molar Refractivity: 186.503 cm³; (14)Molar Volume: 521.179 cm³; (15)Surface Tension: 54.267 dyne/cm; (16)Density: 1.41 g/cm³; (17)Flash Point: 498.732 °C; (18)Enthalpy of Vaporization: 137.223 kJ/mol; (19)Boiling Point: 901.041 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1) SMILES: CC(C)c1c(c(c(n1CC[C@H](C[C@H](CC(=O)O[C@@H]2C(C([C@H](C(O2)C(=O)O)O)O)O)O)O)c3ccc(cc3)F)c4ccccc4)C(=O)Nc5ccccc5
(2) InChI: InChI=1/C39H43FN2O11/c1-21(2)31-30(37(49)41-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(40)16-14-23)42(31)18-17-26(43)19-27(44)20-28(45)52-39-35(48)33(46)34(47)36(53-39)38(50)51/h3-16,21,26-27,33-36,39,43-44,46-48H,17-20H2,1-2H3,(H,41,49)(H,50,51)/t26-,27-,33?,34-,35?,36?,39+/m1/s1
(3) InChIKey: ZUTLXLYYUSGCQH-MEGOBGROBW