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Details

Stereochemistry RACEMIC
Molecular Formula C53H72N2O12.2C6H5O3S
Molecular Weight 1243.479
Optical Activity ( + / - )
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ATRACURIUM BESYLATE, (1S,2R,1'S,2'R)-(±)-

SMILES

[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C2=CC=CC=C2.COC3=C(OC)C=C(C[C@H]4C5=CC(OC)=C(OC)C=C5CC[N@+]4(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]6(C)CCC7=CC(OC)=C(OC)C=C7[C@@H]6CC8=CC(OC)=C(OC)C=C8)C=C3

InChI

InChIKey=XXZSQOVSEBAPGS-WIAUSSBUSA-L
InChI=1S/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2/t42-,43-,54+,55+;;/m0../s1

HIDE SMILES / InChI

Molecular Formula C6H5O3S
Molecular Weight 157.167
Charge -1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C53H72N2O12
Molecular Weight 929.145
Charge 2
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 2 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Jul 05 23:17:31 UTC 2023
Edited
by admin
on Wed Jul 05 23:17:31 UTC 2023
Record UNII
7K8HW7B7OP
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ATRACURIUM BESYLATE, (1S,2R,1'S,2'R)-(±)-
Common Name English
RAC-(1S,2R,1'S,2'R)-2,2'-(PENTANE-1,5-DIYLBIS(OXY(3-OXOPROPANE-3,1-DIYL)))BIS(1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-2-METHYL-1,2,3,4-TETRAHYDROISOQUINOLINIUM) BISBENZENESULFONATE
Common Name English
Code System Code Type Description
PUBCHEM
73416100
Created by admin on Wed Jul 05 23:17:32 UTC 2023 , Edited by admin on Wed Jul 05 23:17:32 UTC 2023
PRIMARY
CAS
1599467-99-8
Created by admin on Wed Jul 05 23:17:32 UTC 2023 , Edited by admin on Wed Jul 05 23:17:32 UTC 2023
PRIMARY
FDA UNII
7K8HW7B7OP
Created by admin on Wed Jul 05 23:17:32 UTC 2023 , Edited by admin on Wed Jul 05 23:17:32 UTC 2023
PRIMARY