ROCURONIUM

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Synonyms
Status
Molecule Category Free-form
UNII WRE554RFEZ
EPA CompTox DTXSID6048339

Structure

InChI Key YXRDKMPIGHSVRX-OOJCLDBCSA-N
Smiles 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

Related Entries

Cross References

Resources Reference
ChEBI 8884
ChEMBL CHEMBL1201244
DrugBank DB00728
DrugCentral 2396
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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