Simvastatin-D3

01Identität

Lazychem ID	LC-28123
CAS RN	Nicht angegeben
PubChem CID	75125714
Molecular formula	C25H38O5
Molecular weight	421.6 g/mol
IUPAC name	[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-(trideuteriomethyl)butanoate
InChIKey	RYMZZMVNJRMUDD-LONBHWHVSA-N

02Struktur und Stereochemie

Two-dimensional chemical structure of Simvastatin-D3 — Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 3 rings, includes aliphatic carbon, has 7 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres	7
Ring count	3
Secondary amines	0
Tertiary amines	0

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]3C[C@H](CC(=O)O3)O)C
InChI	Nicht angegeben

03Stereochemistry

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

Defined centres7Structure assigned

Unassigned centres1Structure unspecified

Assignment statusPartially assignedExact published identity

Tetrahedral upper bound≤ 256Before 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.

CAS not listed

RYMZZMVNJRMUDD-LONBHWHVSA-N

Current configuration

Two-dimensional chemical structure of 8-(2-(4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 2,2-dimethylbutanoate, CAS 892395-81-2

8-(2-(4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 2,2-dimethylbutanoate

CAS 892395-81-2

RYMZZMVNJRMUDD-UHFFFAOYSA-N

0 defined, 7 unassigned centres

Dihydro-Simvastatin

CAS not listed

RYMZZMVNJRMUDD-MKPQAFFTSA-N

7 defined, 0 unassigned centres

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.

04Status in Indien

Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.

05Namen und Beziehungen

API und Ausgangsarzneistoff

Simvastatin

Verunreinigungen und verwandte Verbindungen

Namen und Beziehungen

06Quellen

S01
PubChem CID 75125714
Structure and machine-readable chemical identifiers.