6-Heptenoic acid,7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-,ethyl ester, (3R,5S,6E)- (851443-04-4)

The Rosuvastatin ethyl ester, with the CAS registry number 851443-04-4, is also known as 7-[4-(4-Fluorophenyl)-6-(1-methylethyl)-2-(N-methyl-N-methylsulfonyl-amino)-pyrimidin-5-yl]-3,5-dihydroxy-hept-6-enoic acid ethyl ester. It belongs to the product category of Rosuvastatin Calcium and its intermediates. This chemical's molecular formula is C₂₄H₃₂FN₃O₆S and molecular weight is 509.59. Its systematic name is called ethyl (3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate.

Physical properties about Rosuvastatin ethyl ester are: (1)ACD/LogP: 1.54; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.54; (4)ACD/LogD (pH 7.4): 1.54; (5)ACD/BCF (pH 5.5): 8.72; (6)ACD/BCF (pH 7.4): 8.72; (7)ACD/KOC (pH 5.5): 164.04; (8)ACD/KOC (pH 7.4): 164.04; (9)#H bond acceptors: 9; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 14; (12)Index of Refraction: 1.571; (13)Molar Refractivity: 129.45 cm³; (14)Molar Volume: 393.7 cm³; (15)Surface Tension: 54.7 dyne/cm; (16)Density: 1.294 g/cm³; (17)Flash Point: 376.6 °C; (18)Enthalpy of Vaporization: 107.48 kJ/mol; (19)Boiling Point: 699.1 °C at 760 mmHg; (20)Vapour Pressure: 1.62E-20 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(N(c1nc(c(c(n1)C(C)C)/C=C/[C@@H](O)C[C@@H](O)CC(=O)OCC)c2ccc(F)cc2)C)C
(2)InChI: InChI=1/C24H32FN3O6S/c1-6-34-21(31)14-19(30)13-18(29)11-12-20-22(15(2)3)26-24(28(4)35(5,32)33)27-23(20)16-7-9-17(25)10-8-16/h7-12,15,18-19,29-30H,6,13-14H2,1-5H3/b12-11+/t18-,19-/m1/s1
(3)InChIKey: MSHKEMUMXTZIIT-MCBHFWOFBZ