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Details

Stereochemistry RACEMIC
Molecular Formula C53H72N2O12
Molecular Weight 929.147
Optical Activity ( + / - )
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 2

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

SMILES

C[N@@+]1(CCc2cc(c(cc2[C@@]1([H])Cc3ccc(c(c3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N@@+]4(C)CCc5cc(c(cc5[C@]4([H])Cc6ccc(c(c6)OC)OC)OC)OC

InChI

InChIKey=YXSLJKQTIDHPOT-VAJYTKCOSA-N
InChI=1S/C53H72N2O12/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/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2/t42-,43+,54-,55-/m1/s1

HIDE SMILES / InChI

Molecular Formula C53H72N2O12
Molecular Weight 929.147
Charge 2
Count
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 2 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Jun 25 23:07:16 UTC 2021
Edited
by admin
on Fri Jun 25 23:07:16 UTC 2021
Record UNII
GH417099YP
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ATRACURIUM, (1R,2R,1'S,2'R)-(+/-)-
Common Name English
ISOQUINOLINIUM, 2,2'-(1,5-PENTANEDIYLBIS(OXY(3-OXO-3,1-PROPANEDIYL)))BIS(1-((3,4-DIMETHOXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-, (1R,2R,1'S,2'R)-
Systematic Name English
(1R,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)
Systematic Name English
RAC-(1R,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)
Common Name English
Code System Code Type Description
FDA UNII
GH417099YP
Created by admin on Fri Jun 25 23:07:16 UTC 2021 , Edited by admin on Fri Jun 25 23:07:16 UTC 2021
PRIMARY
CAS
112242-41-8
Created by admin on Fri Jun 25 23:07:16 UTC 2021 , Edited by admin on Fri Jun 25 23:07:16 UTC 2021
PRIMARY
PUBCHEM
66509117
Created by admin on Fri Jun 25 23:07:16 UTC 2021 , Edited by admin on Fri Jun 25 23:07:16 UTC 2021
PRIMARY