Chemical identity

3’,5’-Dihydrodiol Simvastatin (Mixture of Diastereomers)

CAS 198818-02-9 · C₂₅H₄₀O₇

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-02764
PubChem CID102329665
Name3’,5’-Dihydrodiol Simvastatin (Mixture of Diastereomers)
CAS RN198818-02-9
Molecular formulaC₂₅H₄₀O₇
Molecular weight452.58 g/mol
IUPAC name(1S,3R,7R,8S,8aR)-4,6-dihydroxy-8-(2-((2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl 2,2-dimethylbutanoate
InChIKeyMRCKOKWQDZYFLT-IHHACARCSA-N

02Structure identifiers

2D structurePubChem CID 102329665
2D structure: 3’,5’-Dihydrodiol Simvastatin (Mixture of Diastereomers), CAS 198818-02-9
Structure of 3’,5’-Dihydrodiol Simvastatin (Mixture of Diastereomers) (CAS 198818-02-9). LazyChem record. Source identity: PubChem CID 102329665. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC₂₅H₄₀O₇
InChIKeyMRCKOKWQDZYFLT-IHHACARCSA-N
Ring count3
Defined stereocentres7
Unassigned stereocentres2
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@H](C(C2=CC([C@@H]([C@@H]([C@@H]12)CC[C@@H]3C[C@H](CC(=O)O3)O)C)O)O)C
InChIInChI=1S/C25H40O7/c1-6-25(4,5)24(30)32-20-9-13(2)23(29)18-12-19(27)14(3)17(22(18)20)8-7-16-10-15(26)11-21(28)31-16/h12-17,19-20,22-23,26-27,29H,6-11H2,1-5H3/t13-,14-,15-,16-,17+,19?,20+,22-,23?/m1/s1

03Stereochemistry

The published structure contains 7 defined and 2 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres72D structure
Unassigned stereocentres22D structure
Assignment statusPartially assignedExact published identity
Tetrahedral upper bound≤ 512Before symmetry reduction

Published same-connectivity configurations

3 records

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESCAS 198818-02-9 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 198818-02-9 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

SIMVASTATIN

View API and impurity family

Other names

  • 3',5'-Dihydrodiol Simvastatin (Mixture of Diastereomers)
  • [1S-[1a,3a,4ss,6a,7ss,8ss(2S*,4S*),8ass]]-Butanoic Acid 2,2-Dimethyl-1,2,3,4,6,7,8,8a- octahydro-4,6-dihydroxy-3,7-dimethyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl) ethyl]-1-naphthalenyl Ester
  • Dihydrosimvastatin-3',5'-diol
  • [(1S,3R,7R,8S,8aR)-4,6-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate
  • 3 inverted exclamation mark ,5 inverted exclamation mark -Dihydrodiol Simvastatin(Mixture of Diastereomers)
  • Butanoic acid, 2,2-dimethyl-,1,2,3,4,6,7,8,8a-octahydro-4,6-dihydroxy-3,7-dimethyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenyl ester,[1S,3R,7R,8S(2R,4R),8aR]-[partial]-

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources