AG00I726

355806-00-7 | 6-Heptenoic acid,7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-, 1,1-dimethylethyl ester, (3R,5S,6E)-

AG00I726

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CAS Number	355806-00-7
Catalog Number	AG00I726(AGN-PC-0RB2VS)
Chemical Name	6-Heptenoic acid,7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-, 1,1-dimethylethyl ester, (3R,5S,6E)-
IUPAC Name	tert-butyl (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
InChI	InChI=1S/C26H36FN3O6S/c1-16(2)23-21(13-12-19(31)14-20(32)15-22(33)36-26(3,4)5)24(17-8-10-18(27)11-9-17)29-25(28-23)30(6)37(7,34)35/h8-13,16,19-20,31-32H,14-15H2,1-7H3/b13-12+/t19-,20-/m1/s1
InChI Key	IJHZGLLGELSZAF-OKLSWEBGSA-N
MDL Number	MFCD08460212
Molecular Formula	C26H36FN3O6S
Molecular Weight	537.6439
SMILES	CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1C=C[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C)N(C)S(C)(=O)=O
Synonyms	tert-Butyl rosuvastatin, 355806-00-7, (3R,5S,6E)-7-[4-(4-Fluorophenyl)-6-isopropyl-2-[(methanesulfonyl) methylamino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid tert-butyl ester, ent-Rosuvastatin tert-Butyl Ester, Rosuvastatin tert-Butyl Ester, AK-50722, PubChem19670, C25H34FN3O6S, C26H36FN3O6S, SCHEMBL1025729, SCHEMBL1025730, DTXSID10467120, IJHZGLLGELSZAF-OKLSWEBGSA-N, BCP13063, MFCD08460212, ZINC67665366, AKOS015841661, AKOS015896307, AC-3415, AN-6881, RL03343, AS-15047, N746, SC-20707, AX8020409, TX-011227, ST24034497, Z3741, 806B007, I06-2027, J-524818, (3R,5R)-tert-Butyl Rosuvastatin (Rosuvastatin Impurity), (3r,5s,6e)-7-[4-(4-fluorophenyl)-6-(1-methylethyl)]-2-[methyl(methylsulfonyl)amino-5-pyrimidinyl]-3,, (3R,5S,6E)-7-[4-(4-Fluorophenyl)-6-isopropyl-2-[(methanesulfonyl) methylamino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid tert-butyl est, (3R,5S,E)-tert-butyl 7-(4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidin-5-yl)-3,5-dihydroxyhept-6-enoate, tert-butyl (3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate, tert-butyl (6E)-7-{4-(4-flurophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl}(3R,5S)-3,5-dihydroxyhept-6-enoate, tert-butyl (E,3R,5S)-7-[4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxy-hept-6-enoate, tert-Butyl(+)-(3R,5S)-7-[4-(4-fluorophenyl)-6-isopropyl-2-(N-methyl-N-methanesulfonylamino)pyrimidin-5-yl]-3,5-dihydroxy-6(e)-heptenoate, tert-Butyl(6E)-7-[4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-(3R,5S)-3,5-dihydroxyhept-6-enoate, tert-Butyl-(+)7-[4-(4-fluorophenyl)-6-isopropyl-2-(N-methyl-N-methylsulfonylamino)pyrimidine-5-yl]-(3R,5S)-dihydroxy-(E)-6-heptena, ACN-048320, CID11478210, CID 11478210, 615263-60-0, 289042-12-2, 6-Heptenoic acid, 7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-, 1,1-dimethylethyl ester, (3R,5S,6E)-,

Complexity	865
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	1
Exact Mass	537.231g/mol
Formal Charge	0
Heavy Atom Count	37
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	537.647g/mol
Monoisotopic Mass	537.231g/mol
Rotatable Bond Count	12
Topological Polar Surface Area	138A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

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