Rosuvastatin

Athanor · official

C₂₂H₂₈FN₃O₆S · 481.5 g/mol

IUPAC name: (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

Also called Crestor, statin

Drugs Rings

Open in Athanor

Drawn from its SMILES with RDKit

DangerSuspected of causing cancer · May damage fertility or the unborn child · Toxic to aquatic life with long lasting effects · Harmful to aquatic life with long lasting effects

Names and identifiers

IUPAC name: (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
Synonyms: Crestor, statin, Creston
+ 36 more
X-Plended, ZD-4522, ZD4522, Rosuvastatina, 413KH5ZJ73, DTXSID8048492, CHEBI:38545, (3R,5S,6E)-7-(4-(4-fluorophenyl)-6-(1-methylethyl)-2-(ethyl(methylsulfonyl)amino)-5-pyrimidinyl)-3,5-dihydroxy-6-heptenoic acid, (3R,5S,6E)-7-{4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid, 6-Heptenoic acid, 7-(4-(4-fluorophenyl)-6-(1-methylethyl)-2-(ethyl(methylsulfonyl)amino)-5-pyrimidinyl)-3,5-dihydroxy-, (3R,5S,6E), rosuvastatinum, (3R,5S)-7-(4-(4-fluorophenyl)-2-(methyl-methylsulfonylamino)-6-propan-2-ylpyrimidin-5-yl)-3,5-dihydroxyhept-6-enoic acid, (3R,5S)-7-[4-(4-fluorophenyl)-2-(methyl-methylsulfonylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid, (3R,5S,6E)-7-(4-(4-FLUOROPHENYL)-6-ISOPROPYL-2-(METHYL(METHYLSULFONYL)AMINO)PYRIMIDIN-5-YL)-3,5-DIHYDROXYHEPT-6-ENOIC ACID, RefChem:6205, C10AA07, DTXCID90820057, rosuvastatine, Rosuvastatin [INN], Rosuvastatin Acid, Rosuvastatin (INN), 6-Heptenoic acid, 7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-, (3R,5S,6E)-, MFCD18783208, (3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid, CHEMBL1496, C22H28FN3O6S, (3R,5S,E)-7-(4-(4-Fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidin-5-yl)-3,5-dihydroxyhept-6-enoic acid, (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid, (3R,5R)-Rosuvastatin, (E)-7-[4-(4-Fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl](3R,5S)-3,5-dihydroxyhept-6-enoic acid, Creston (TN), Rosuvastatin [INN:BAN], UNII-413KH5ZJ73, HSDB 7317, Spectrum5_001695, ROSUVASTATIN [MI]
Molecular formula: C₂₂H₂₈FN₃O₆S
Empirical formula: C₂₂H₂₈FN₃O₆S
Molecular weight: 481.5 g/mol
Exact mass: 481.16828
CAS number: 287714-41-4
PubChem CID: 446157
Canonical SMILES: CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C
Isomeric SMILES: CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C
InChI: InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1
InChIKey: BPRHUIZQVSMCRT-VEUZHWNKSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms: 33
Rings: 2
Aromatic rings: 2
Fraction sp³ carbons (Fsp3): 0.41
H-bond donors: 3
H-bond acceptors: 7 computed here · PubChem 10
Rotatable bonds: 10
TPSA (Å²): 140.9 computed here · PubChem 149
Formal charge: 0
XLogP3: 1.6 PubChem
Complexity: 767 PubChem
Stereocenters: 2 definedCIP: C25: S · C28: R
Double-bond geometry: C23=C24: E
Point group: C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C54.87%
H5.86%
F3.95%
N8.73%
O19.93%
S6.66%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: 2.4 Crippen (Wildman and Crippen 1999)
log S (water solubility): -3.95 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 3.62 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 481.55
log P ≤ 5 (Crippen): 2.4
H-bond donors ≤ 5: 3
H-bond acceptors ≤ 10: 7

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Danger

Most widely reported: 10 company reports to ECHA. Source [2].

Health hazard
Environmental hazard

H351Suspected of causing cancer (90% of reports)
H360May damage fertility or the unborn child (90% of reports)
H411Toxic to aquatic life with long lasting effects (10% of reports)
H412Harmful to aquatic life with long lasting effects (90% of reports)

Precautionary statements: P203, P273, P280, P318, P391, P405, P501

Storage

Store at controlled room temperature, 20-25 °C (68-77 °F). Protect from moisture.[1]
Keep container tightly closed in a dry and well-ventilated place. Storage class (TRGS 510): Non Combustible Solids. (rosuvastatin calcium)[1]

Incompatibilities

Incompatible materials: Strong oxidizing agents. (rosuvastatin calcium)[1]

Safety data sheets on the supplier’s page: Key Organics/BIONET, abcr GmbH, Shenghe Chemical.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[2]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[3]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
[4]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[5]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.