Identiteta

Methylnaltrexone

Ni navedeno · C21H26NO4+

01Identiteta

Lazychem ID	LC-84904
CAS RN	Ni navedeno
PubChem CID	5361918
Molecular formula	C21H26NO4+
Molecular weight	356.4 g/mol
IUPAC name	(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
InChIKey	JVLBPIPGETUEET-GAAHOAFPSA-O

02Struktura in stereokemija

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

The parsed structure contains 6 rings, includes aromatic atoms, includes aliphatic carbon, has 4 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres	4
Ring count	6
Secondary amines	0
Tertiary amines	0

SMILES	C[N+]1(CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)CC6CC6
InChI	Ni navedeno

03Stereochemistry

The published structure contains 4 defined and 1 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres4Structure assigned

Unassigned centres1Structure unspecified

Assignment statusPartially assignedExact published identity

Tetrahedral upper bound≤ 32Before 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.