ROCURONIUM

Search structure
Synonyms:
Status: Approved (1994)
Entry Type: Small molecule
Molecule Category: Parent
UNII: WRE554RFEZ

Structure
InChI Key YXRDKMPIGHSVRX-OOJCLDBCSA-N
Smile C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1
InChI
InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H53N2O4+
Molecular Weight 529.79
AlogP 4.41
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 59.0
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 38.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Pancreatic Neoplasms 3 D010190 ClinicalTrials
Myalgia 3 D063806 ClinicalTrials
Kidney Diseases 2 D007674 ClinicalTrials
Pain 2 D010146 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 2 D064129 ClinicalTrials
Lung Neoplasms 2 D008175 ClinicalTrials
Organophosphate Poisoning 2 D062025 ClinicalTrials
Heart Arrest 2 D006323 ClinicalTrials

Related Entries

MCS

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 143558-00-3
ChEBI 8884
ChEMBL CHEMBL1201244
DrugBank DB00728
DrugCentral 2396
EPA CompTox DTXSID6048339
FDA SRS WRE554RFEZ
Human Metabolome Database HMDB0014866
Guide to Pharmacology 4003
KEGG C07556
PharmGKB PA164754992
PubChem 441290
SureChEMBL SCHEMBL29958
ZINC ZINC000053229445
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