CISATRACURIUM BESYLATE

/static/temp/default.svg Search structure
Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII Y78PS7MEDE
EPA CompTox DTXSID10895045
Parent Compound: CISATRACURIUM

Structure

InChI Key XXZSQOVSEBAPGS-DONVQRBFSA-L
Smiles COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1
InChI
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-;;/m1../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C65H82N2O18S2
Molecular Weight 1243.5
AlogP 8.07
Hydrogen Bond Acceptor 12.0
Number of Rotational Bond 24.0
Polar Surface Area 126.44
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 67.0

Pharmacology

Mechanism of Action Action Reference
Muscle-type nicotinic acetylcholine receptor antagonist ANTAGONIST ISBN PubMed DailyMed

Cross References

Resources Reference
ChEBI 3721
ChEMBL CHEMBL1200641
FDA SRS Y78PS7MEDE
PharmGKB PA164744925
PubChem 62886
SureChEMBL SCHEMBL40669
CONTENTS