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Inherent Properties, Identifiers and References
ChemSpider ID: 17478857
Empirical Formula: C44H54CaF2N6O12S2
Molecular Weight: 1001.1374
Nominal Mass: 1000 Da
Average Mass: 1001.1374 Da
Monoisotopic Mass: 1000.283509 Da
Quick Links: Permalink Similar Isomers
Systematic Name: calcium 7-[4-(4-fluorophenyl)-6-isopropyl-2-(methyl-methylsulfony​l-amino)pyrimidin-5-yl]-3,5-dihydroxy-hept-6-enoate
SMILES: [Ca+2].O=S(=O)(N(c1nc(c(c(n1)C(C)C)C=CC(O)CC(O)CC([O-])=O)c2ccc(F​)cc2)C)C.[O-]C(=O)CC(O)CC(O)C=Cc2c(nc(nc2c1ccc(F)cc1)N(C)S(=O)(=O​)C)C(C)C
InChI: InChI=1/2C22H28FN3O6S.Ca/c2*1-13(2)20-18(10-9-16(27)11-17(28)12-1​9(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;/h2*5-​10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/q;;+2/p-2
InChIKey: LALFOYNTGMUKGG-NUQVWONBAC
Associated Data Sources and Commercial Suppliers
Names and Synonyms

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rosuvasta​tin calci​um

(Details...) Predicted Properties
LogP: # of Rule of 5 Violations:
ACD/LogD (pH 5.5): ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5): ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5): ACD/KOC (pH 7.4):
#H bond acceptors: 18 #H bond donors: 6
#Freely Rotating Bonds: 24 Polar Surface Area: 260.26 Å2
Index of Refraction: Molar Refractivity: cm3
Molar Volume: cm3 Polarizability: 10-24cm3
Surface Tension: dyne/cm Density: g/cm3
Flash Point: °C Enthalpy of Vaporization: kJ/mol
Boiling Point: °C at 760 mmHg Vapour Pressure: mmHg at 25°C
(Details...) Feedback
DateSeverityStatusFeedback
6/30/2008 8:42:54 AMNormalNewMerge supplier information to CSID: 4445607