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6-Heptenoic Acid, 7-[4-(4-Fluorophenyl)-6-(1-Methylethyl)-2-[Methyl(Methylsulfonyl)Amino]-5-Pyrimidinyl]-3,5-Dihydroxy-, Methyl Ester, (3R,5S,6E)-
CAS: 147118-40-9 | C23H30FN3O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
147118-40-9
Molecular Formula:
C23H30FN3O6S
Molecular Mass:
495.57 g/mol
Names and Synonyms:
6-Heptenoic Acid, 7-[4-(4-Fluorophenyl)-6-(1-Methylethyl)-2-[Methyl(Methylsulfonyl)Amino]-5-Pyrimidinyl]-3,5-Dihydroxy-, Methyl Ester, (3R,5S,6E)-
6-Heptenoic acid, 7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-, methyl ester, [S-[R*,S*-(E)]]-
6-Heptenoic acid, 7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-, methyl ester, (3R,5S,6E)-
Rosuvastatin methyl ester
Identifiers:
SMILES:
COC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C
InChI:
InChI=1S/C23H30FN3O6S/c1-14(2)21-19(11-10-17(28)12-18(29)13-20(30)33-4)22(15-6-8-16(24)9-7-15)26-23(25-21)27(3)34(5,31)32/h6-11,14,17-18,28-29H,12-13H2,1-5H3/b11-10+/t17-,18-/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 | 495.57 g/mol | CAS Common Chemistry |
| 495.57300000000026 g/mol | RDKit | |
| 495.18393490000005 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)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/C23H30FN3O6S/c1-14(2)21-19(11-10-17(28)12-18(29)13-20(30)33-4)22(15-6-8-16(24)9-7-15)26-23(25-21)27(3)34(5,31)32/h6-11,14,17-18,28-29H,12-13H2,1-5H3/b11-10+/t17-,18-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SUTPUCLJAVPJRS-NDZBKKTDSA-N | CAS Common Chemistry |
| Name | 6-Heptenoic acid, 7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-, methyl ester, (3R,5S,6E)- | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 129.92000000000002 Ų | RDKit |
| LogP | 2.490100000000001 | RDKit |
| Molar Refractivity | 127.05940000000002 | RDKit |
