ATRACURIUM BESYLATE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII 40AX66P76P
EPA CompTox DTXSID6022630
Parent Compound: ATRACURIUM

Structure

InChI Key XXZSQOVSEBAPGS-UHFFFAOYSA-L
Smiles COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(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

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 PubMed PubMed PubMed DailyMed

Cross References

Resources Reference
ChEBI 2915
ChEMBL CHEMBL1200527
DrugBank DB00732
FDA SRS 40AX66P76P
KEGG D00758
SureChEMBL SCHEMBL41251
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