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Details

Stereochemistry ABSOLUTE
Molecular Formula C32H53N2O4
Molecular Weight 529.7742
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 11
E/Z Centers 0
Charge 1

SHOW SMILES / InChI
Structure of 3-ACETYL-17-DEACETYL ROCURONIUM

SMILES

CC(=O)O[C@H]1C[C@@H]2CC[C@H]3[C@@H]4C[C@@H]([C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1N5CCOCC5)[N+]6(CC=C)CCCC6

InChI

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

HIDE SMILES / InChI

Molecular Formula C32H53N2O4
Molecular Weight 529.7742
Charge 1
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 10 / 11
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 23:27:28 GMT 2025
Edited
by admin
on Mon Mar 31 23:27:28 GMT 2025
Record UNII
XLR2Y3W44G
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ROCURONIUM BROMIDE IMPURITY D [EP IMPURITY]
Preferred Name English
3-ACETYL-17-DEACETYL ROCURONIUM
Common Name English
1-((2.BETA.,3.ALPHA.,5.ALPHA.,16.BETA.,17.BETA.)-3-(ACETYLOXY)-17-HYDROXY-2-(4-MORPHOLINYL)ANDROSTAN-16-YL)-1-(2-PROPEN-1-YL)PYRROLIDINIUM
Systematic Name English
ROCURONIUM RELATED COMPOUND D [USP IMPURITY]
Common Name English
PYRROLIDINIUM, 1-((2.BETA.,3.ALPHA.,5.ALPHA.,16.BETA.,17.BETA.)-3-(ACETYLOXY)-17-HYDROXY-2-(4-MORPHOLINYL)ANDROSTAN-16-YL)-1-(2-PROPEN-1-YL)-
Systematic Name English
Code System Code Type Description
FDA UNII
XLR2Y3W44G
Created by admin on Mon Mar 31 23:27:28 GMT 2025 , Edited by admin on Mon Mar 31 23:27:28 GMT 2025
PRIMARY
PUBCHEM
67898027
Created by admin on Mon Mar 31 23:27:28 GMT 2025 , Edited by admin on Mon Mar 31 23:27:28 GMT 2025
PRIMARY
CAS
942983-82-6
Created by admin on Mon Mar 31 23:27:28 GMT 2025 , Edited by admin on Mon Mar 31 23:27:28 GMT 2025
PRIMARY
Related Record Type Details
IONIC MOIETY
Related Record Type Details
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
USP
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP