AG003NXP

344423-98-9 | Calcium (3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate trihydrate

AG003NXP

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CAS Number	344423-98-9
Catalog Number	AG003NXP(AGN-PC-0R9TT3)
Chemical Name	Calcium (3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate trihydrate
IUPAC Name	calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;trihydrate
InChI	InChI=1S/2C33H35FN2O5.Ca.3H2O/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;;;;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);;3*1H2/q;;+2;;;/p-2/t2*26-,27-;;;;/m11..../s1
InChI Key	SHZPNDRIDUBNMH-NIJVSVLQSA-L
MDL Number	MFCD09752074
Molecular Formula	C66H74CaF2N4O13
Molecular Weight	1209.3876
SMILES	O=C([O-])C[C@H](O)C[C@H](O)CCN1C(C2=CC=C(F)C=C2)=C(C3=CC=CC=C3)C(C(NC4=CC=CC=C4)=O)=C1C(C)C.O=C([O-])C[C@H](O)C[C@H](O)CCN5C(C6=CC=C(F)C=C6)=C(C7=CC=CC=C7)C(C(NC8=CC=CC=C8)=O)=C5C(C)C.[H]O[H].[H]O[H].[H]O[H].[Ca+2]
UNII	48A5M73Z4Q
Synonyms	(3R,5R)-7-(2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoic acid, atorvastatin, atorvastatin calcium, atorvastatin calcium anhydrous, atorvastatin calcium hydrate, atorvastatin calcium trihydrate, atorvastatin, calcium salt, CI 981, CI-981, CI981, Lipitor, liptonorm, atorvastatin calcium trihydrate, 344423-98-9, Totalip, Torvast, UNII-48A5M73Z4Q, ATORVASTATIN CALCIUM, Atorvastatin hemicalcium trihydrate, 48A5M73Z4Q, Atorvastatin calcium [USAN], Calcium (3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate trihydrate, Atorvastatin calcium salt trihydrate, Lipitor (TN), 134523-03-8, AC1LCVLW, Atorvastatin calcium (USP), CHEBI:2911, AtorvastatinCalciumSaltTrihydrate, DTXSID50110042, SHZPNDRIDUBNMH-NIJVSVLQSA-L, HMS3260O09, KS-000012CI, Tox21_500074, Atorvastatin calcium hydrate (JP17), CCG-221378, KS-1031, Lipitor, Atorvastatin calcium trihydrate, NCGC00260759-01, D02258, J-019610, 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-, calcium salt (2:1), trihydrate, (betaR,deltaR)-, calcium (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate trihydrate, calcium bis{(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate} trihydrate, Cardyl, Sortis, atorvastatin, Lipitor, Rotacor, Storvas, Tahor, Ranbaxy's Storvas, UNII-C0GEJ5QCSO, Atorvastatin calcium anhydrous, C66H70F2N4O10.Ca, Atorvastatin calcium [USAN:USP], DRG-0321, CI 981, CI-981, CID656846, YM 548, 344423-98-9 (calcium trihydrate), C66-H70-F2-N4-O10.Ca, PD 134298-38A, 1641H, Calcium (betaR,deltaR)-2-(p-fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoate (1:2),

Complexity	817
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	6
Defined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Exact Mass	1208.485g/mol
Formal Charge	0
Heavy Atom Count	86
Hydrogen Bond Acceptor Count	15
Hydrogen Bond Donor Count	9
Isotope Atom Count	0
Molecular Weight	1209.408g/mol
Monoisotopic Mass	1208.485g/mol
Rotatable Bond Count	22
Topological Polar Surface Area	232A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P280-P305+P351+P338-P310
UN Code

Certificate of Analysis

Lot Number