Identitāte

Acetyl simvastatin

Nav norādīts · C27H40O6

01Identitāte

Lazychem ID	LC-45728
CAS RN	Nav norādīts
PubChem CID	11812557
Molecular formula	C27H40O6
Molecular weight	460.6 g/mol
IUPAC name	[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-acetyloxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
InChIKey	OHVWRJDVJRNCPE-BIKFJBPRSA-N

02Struktūra un stereoķīmija

Two-dimensional chemical structure of Acetyl 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 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	CCC(C)(C)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)OC(=O)C)C
InChI	Nav norādīts

03Stereochemistry

The published structure contains 7 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres7Structure assigned

Unassigned centres0Structure unspecified

Assignment statusFully assignedExact published identity

Tetrahedral upper bound≤ 128Before symmetry reduction

Published same-connectivity configurations

2 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.