Chemical identity

Simvastatin Acid-D3

CAS not listed · C26H39D3O6

01Identity

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

Lazychem IDLC-28092
PubChem CID131632885
NameSimvastatin Acid-D3
CAS RNNot listed
Molecular formulaC26H39D3O6
Molecular weight453.6 g/mol
IUPAC name(4S,6R)-8-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[2-methyl-2-(trideuteriomethyl)butanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-4,6-dihydroxyoctanoic acid
InChIKeyPLNPEDNGLSMHOD-MFIUAOMZSA-N

02Structure identifiers

2D structurePubChem CID 131632885
2D structure: Simvastatin Acid-D3
Structure of Simvastatin Acid-D3. LazyChem record. Source identity: PubChem CID 131632885. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC26H39D3O6
InChIKeyPLNPEDNGLSMHOD-MFIUAOMZSA-N
Ring count2
Defined stereocentres7
Unassigned stereocentres1
SMILES[2H]C([2H])([2H])C(C)(CC)C(=O)O[C@H]1C[C@H](C=C2[C@@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CCC(=O)O)O)O)C
InChIInChI=1S/C26H42O6/c1-6-26(4,5)25(31)32-22-14-16(2)13-18-8-7-17(3)21(24(18)22)11-9-19(27)15-20(28)10-12-23(29)30/h7-8,13,16-17,19-22,24,27-28H,6,9-12,14-15H2,1-5H3,(H,29,30)/t16-,17-,19+,20-,21-,22-,24+/m0/s1/i4D3/t16-,17-,19+,20-,21-,22-,24+,26?

03Stereochemistry

The published structure contains 7 defined and 1 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres72D structure
Unassigned stereocentres12D structure
Assignment statusPartially assignedExact published identity
Tetrahedral upper bound≤ 256Before symmetry reduction

Published same-connectivity configurations

1 record

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.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

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 ENTRIESNo CAS number is available for an exact comparison. Generic and analogue entries were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESNo CAS number is available for an exact comparison. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Simvastatin

View API and impurity family

Other names

No synonyms are listed.

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