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Molecule
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
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Basic Information
- CAS Registry Number
- 147118-40-9
- Molecular Formula
- C23H30FN3O6S
- Molecular Mass
- 495.57 g/mol
Identifiers
CAS Registry Number
147118-40-9
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 Key
SUTPUCLJAVPJRS-NDZBKKTDSA-N
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
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)- Systematic Name
- 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)]]- Synonym
- 6-Heptenoic acid, 7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-, methyl ester, (3R,5S,6E)- Synonym
- Rosuvastatin methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 495.57 g/mol | CAS Common Chemistry |
| 495.57300000000026 g/mol | RDKit | |
| 495.573 g/mol | RDKit | |
| 495.566 g/mol | chempirical lib | |
| 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 |
| 129.92 Ų | RDKit | |
| LogP | 2.490100000000001 | RDKit |
| 2.4901 | RDKit | |
| Molar Refractivity | 127.05940000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4348 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 495.18393490000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 495.57 g/mol. Edit any field — others recompute live.
