(Q27264225)

inferred from isomeric SMILES

stereoisomer of

(1R,2R,1'S,2'R)-(+/-)-atracurium

1 reference

1 reference

1 reference

(1R,2R,1'R,2'S)-(+/-)-atracurium

1 reference

inferred from InChI

chemical formula

C₅₃H₇₂N₂O₁₂²⁺

1 reference

inferred from SMILES

canonical SMILES

C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C

1 reference

SCHEMBL147018 (English)

14 October 2016

isomeric SMILES

C[N@@+]1(CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N@+]4(CCC5=CC(=C(C=C5[C@@H]4CC6=CC(=C(C=C6)OC)OC)OC)OC)C

1 reference

SCHEMBL147018 (English)

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+/m0/s1

14 October 2016

Identifiers

InChI

1 reference

SCHEMBL147018 (English)

14 October 2016

1 reference

Global Substance Registration System

SCHEMBL147018 (English)

14 October 2016

1 reference

UNII

685T1EWG9C

(1S,2R,1'S,2'R)-(+/-)-atracurium (English)

14 October 2016

2 references

SCHEMBL147018 (English)

matched by identifier from

14 October 2016

SureChEMBL ID

SCHEMBL147018

2 references

matched by identifier from

inferred from InChIKey

Global Substance Registration System

1 reference

2 references

UNII

685T1EWG9C

(1S,2R,1'S,2'R)-(+/-)-atracurium (English)

matched by identifier from

14 October 2016