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rocuronium

Go to external page http://purl.obolibrary.org/obo/CHEBI_8884

A 5alpha-androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents.

Term info

Label

rocuronium

Synonyms
  • (2beta,3alpha,5alpha,16beta,17beta)-17-acetoxy-16-(1-allylpyrrolidinium-1-yl)-3-hydroxy-2-(morpholin-4-yl)androstane
database cross reference
Subsets

3_STAR

IUPAC NAME
(2beta,3alpha,5alpha,16beta,17beta)-17-acetoxy-16-(1-allylpyrrolidinium-1-yl)-3-hydroxy-2-(morpholin-4-yl)androstane [ IUPAC ]

charge

+1

formula

C32H53N2O4

has alternative id

CHEBI:340257

has obo namespace

chebi_ontology

id

CHEBI:8884

inchi

InChI=1S/C32H53N2O4/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/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1

inchikey

YXRDKMPIGHSVRX-OOJCLDBCSA-N

mass

529.77420

monoisotopicmass

529.39998

smiles

[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