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1,1-Dimethylethyl (3R,5S,6E)-7-[4-(4-Fluorophenyl)-6-(1-Methylethyl)-2-[Methyl(Methylsulfonyl)Amino]-5-Pyrimidinyl]-3,5-Dihydroxy-6-Heptenoate
CAS: 355806-00-7 | C26H36FN3O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
355806-00-7
Molecular Formula:
C26H36FN3O6S
Molecular Mass:
537.65 g/mol
Names and Synonyms:
1,1-Dimethylethyl (3R,5S,6E)-7-[4-(4-Fluorophenyl)-6-(1-Methylethyl)-2-[Methyl(Methylsulfonyl)Amino]-5-Pyrimidinyl]-3,5-Dihydroxy-6-Heptenoate
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)-
1,1-Dimethylethyl (3R,5S,6E)-7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-6-heptenoate
(3R,5S,6E)-7-[4-(4-Fluorophenyl)-6-isopropyl-2-[(methanesulfonyl)methylamino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid tert-butyl ester
tert-Butyl rosuvastatin
tert-Butyl (6E)-7-[4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-(3R,5S)-3,5-dihydroxyhept-6-enoate
Rosuvastatin tert-butyl ester
Identifiers:
SMILES:
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 537.65 g/mol | CAS Common Chemistry |
| 537.6540000000002 g/mol | RDKit | |
| 537.2308850919999 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)CC(O)CC(O)C=CC=1C(=NC(=NC1C(C)C)N(C)S(=O)(=O)C)C=2C=CC(F)=CC2 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=IJHZGLLGELSZAF-OKLSWEBGSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl (3R,5S,6E)-7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-6-heptenoate | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 129.92 Ų | RDKit |
| LogP | 3.658800000000003 | RDKit |
| Molar Refractivity | 140.8883999999999 | RDKit |
