| CAS Number | 615263-60-0 |
| Catalog Number | AG003AI6(AGN-PC-0T0PED) |
| Chemical Name | ent-Rosuvastatin tert-Butyl Ester |
| IUPAC Name | tert-butyl (E,3S,5R)-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-/m0/s1 |
| InChI Key | IJHZGLLGELSZAF-DSJWGCTQSA-N |
| MDL Number | MFCD24386499 |
| Molecular Formula | C26H36FN3O6S |
| Molecular Weight | 537.6439 |
| SMILES | O=C(OC(C)(C)C)C[C@H](O)C[C@H](O)/C=C/C1=C(C(C)C)N=C(N(C)S(=O)(C)=O)N=C1C2=CC=C(F)C=C2 |
| Synonyms | 615263-60-0,
ent-Rosuvastatin tert-Butyl Ester,
DTXSID60858382,
ZINC45329742,
(3S,5R,6E)-7-[4-(4-Fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-6-heptenoic Acid tert-Butyl Ester,
tert-Butyl (3S,5R,6E)-7-[4-(4-fluorophenyl)-2-[(methanesulfonyl)(methyl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate,
IJHZGLLGELSZAF-DSJWGCTQSA-N,
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| 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 |
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Certificate of Analysis
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