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Substance Name: Nalmafene 3-O-diglucuronide
RN: 119465-20-2
InChIKey: SIQVTALXLWFRFE-IAHSGINDSA-N

Note

  • Metabolite of nalmefene.

Molecular Formula

  • C33-H41-N-O15

Molecular Weight

  • 691.6789
 
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Names and Synonyms

Name of Substance

  • Nalmafene 3-O-diglucuronide

Systematic Name

  • beta-D-Glucopyranosiduronic acid, (5alpha)-17-(cyclopropylmethyl)-4,5-epoxy-14-hydroxy-6-methylenemorphinan-3-yl 2-O-beta-D-glucopyranurosyl-

Registry Numbers

CAS Registry Number

  • 119465-20-2

System Generated Number

  • 0119465202

Structure Descriptors

InChI

1S/C33H41NO15/c1-12-6-7-33(44)16-10-14-4-5-15(23-17(14)32(33,27(12)46-23)8-9-34(16)11-13-2-3-13)45-31-26(21(38)20(37)25(48-31)29(42)43)49-30-22(39)18(35)19(36)24(47-30)28(40)41/h4-5,13,16,18-22,24-27,30-31,35-39,44H,1-3,6-11H2,(H,40,41)(H,42,43)/t16-,18+,19+,20+,21+,22-,24+,25+,26-,27+,30+,31-,32+,33-/m1/s1

InChIKey

SIQVTALXLWFRFE-IAHSGINDSA-N

Smiles

O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2Oc3ccc4C[C@H]5N(CC6CC6)CC[C@@]78[C@@H](Oc3c47)C(=C)CC[C@@]58O)C(=O)O)O[C@@H]([C@H]1O)C(=O)O