Ταυτότητα

Methylene simvastatin

Δεν αναφέρεται · C25H36O5

01Ταυτότητα

Lazychem ID	LC-38388
CAS RN	Δεν αναφέρεται
PubChem CID	71315645
Molecular formula	C25H36O5
Molecular weight	416.5 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] 2,2-dimethylbut-3-enoate
InChIKey	PHAXMMMKRGSDIV-HGQWONQESA-N

02Δομή και στερεοχημεία

Two-dimensional chemical structure of Methylene 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	C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@@H]3C[C@H](CC(=O)O3)O)OC(=O)C(C)(C)C=C
InChI	Δεν αναφέρεται

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.