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Simvastatin

CAS Registry Number®

79902-63-9

CAS Name

Simvastatin

Molecular Formula

C25H38O5

Molecular Mass

418.57

Cite this Page

Simvastatin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=79902-63-9 (retrieved 2024-11-22) (CAS RN: 79902-63-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    135-138 °C

Source(s)

  • (1) Hazardous Substances Data Bank data were obtained from the National Library of Medicine (US)

Other Names and Identifiers

InChI

InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1

InChIKey

InChIKey=RYMZZMVNJRMUDD-HGQWONQESA-N

SMILES

O(C(C(CC)(C)C)=O)[C@@H]1[C@]2(C(C=C[C@H](C)[C@@H]2CC[C@@H]3C[C@@H](O)CC(=O)O3)=C[C@H](C)C1)[H]

Canonical SMILES

O=C1OC(CCC2C(C=CC3=CC(C)CC(OC(=O)C(C)(C)CC)C32)C)CC(O)C1

Other Names for this Substance

  • Butanoic acid, 2,2-dimethyl-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester
  • Butanoic acid, 2,2-dimethyl-, 1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenyl ester, [1S-[1α,3α,7β,8β(2S*,4S*),8aβ]]-
  • Simvastatin
  • MK 733
  • L 644128-000U

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Deleted or Replaced CAS Registry Numbers

98609-43-9, 118607-03-7