Identität

(3S,5S)-Dihydroxy Simvastatin

Nicht angegeben · C25H40O7

01Identität

Lazychem ID	LC-37874
CAS RN	Nicht angegeben
PubChem CID	71777105
Molecular formula	C25H40O7
Molecular weight	452.6 g/mol
IUPAC name	[(1S,3R,4S,6S,7R,8S,8aR)-4,6-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate
InChIKey	MRCKOKWQDZYFLT-RWKWUWFSSA-N

02Struktur und Stereochemie

Two-dimensional chemical structure of (3S,5S)-Dihydroxy Simvastatin — 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 9 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres	9
Ring count	3
Secondary amines	0
Tertiary amines	0

SMILES	CCC(C)(C)C(=O)O[C@H]1C[C@H]([C@@H](C2=C[C@H]([C@@H]([C@@H]([C@@H]12)CC[C@@H]3C[C@H](CC(=O)O3)O)C)O)O)C
InChI	Nicht angegeben

03Stereochemistry

The published structure contains 9 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres9Structure assigned

Unassigned centres0Structure unspecified

Assignment statusFully 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.