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rocuronium bromide

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The organic bromide salt of a 5alpha androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents.

Term info

Label

rocuronium bromide

Synonyms
  • 17beta-(acetyloxy)-3alpha-hydroxy-2beta-(morpholin-4-yl)-16beta-[1-(prop-2-en-1-yl)pyrrolidinium-1-yl]-5alpha-androstane
database cross reference
Subsets

3_STAR

IUPAC NAME
17beta-(acetyloxy)-3alpha-hydroxy-2beta-(morpholin-4-yl)-16beta-[1-(prop-2-en-1-yl)pyrrolidinium-1-yl]-5alpha-androstane [ IUPAC ]

INN
rocuronium bromide [ KEGG_DRUG ]

charge

0

formula

C32H53N2O4.Br, C32H53BrN2O4

has obo namespace

chebi_ontology

has related synonym

rocuronium bromide, 1-Allyl-1-(3alpha,17beta-dihydroxy-2beta-morpholino-5alpha-androstan-16beta-yl)pyrrolidinium bromide, 17-acetate, 17beta-acetoxy-16beta-(1-allylpyrrolidinium-1-yl)-3alpha-hydroxy-2beta-(morpholin-4-yl)-5alphaandrostane

id

CHEBI:8885

inchi

InChI=1S/C32H53N2O4.BrH/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35;/h5,23-30,36H,1,6-21H2,2-4H3;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1

inchikey

OYTJKRAYGYRUJK-FMCCZJBLSA-M

mass

609.67800

monoisotopicmass

608.31887

smiles

[Br-].[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(CCCC3)CC=C)[C@@]1(C)C[C@@H]([C@@H](O)C2)N1CCOCC1