Rocuronium bromide (CHEM016865)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:45:51 UTC
Update Date2016-11-09 01:15:29 UTC
Accession NumberCHEM016865
Identification
Common NameRocuronium bromide
ClassSmall Molecule
DescriptionThe organic bromide salt of a 5alpha androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents.
Contaminant Sources
  • HMDB Contaminants - Urine
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Allyl-1-(3alpha,17beta-dihydroxy-2beta-morpholino-5alpha-androstan-16beta-yl)pyrrolidinium bromide, 17-acetateChEBI
17beta-Acetoxy-16beta-(1-allylpyrrolidinium-1-yl)-3alpha-hydroxy-2beta-(morpholin-4-yl)-5alphaandrostaneChEBI
ZemuronKegg
1-Allyl-1-(3a,17b-dihydroxy-2b-morpholino-5a-androstan-16b-yl)pyrrolidinium bromide, 17-acetateGenerator
1-Allyl-1-(3a,17b-dihydroxy-2b-morpholino-5a-androstan-16b-yl)pyrrolidinium bromide, 17-acetic acidGenerator
1-Allyl-1-(3alpha,17beta-dihydroxy-2beta-morpholino-5alpha-androstan-16beta-yl)pyrrolidinium bromide, 17-acetic acidGenerator
1-Allyl-1-(3α,17β-dihydroxy-2β-morpholino-5α-androstan-16β-yl)pyrrolidinium bromide, 17-acetateGenerator
1-Allyl-1-(3α,17β-dihydroxy-2β-morpholino-5α-androstan-16β-yl)pyrrolidinium bromide, 17-acetic acidGenerator
17b-Acetoxy-16b-(1-allylpyrrolidinium-1-yl)-3a-hydroxy-2b-(morpholin-4-yl)-5alphaandrostaneGenerator
17Β-acetoxy-16β-(1-allylpyrrolidinium-1-yl)-3α-hydroxy-2β-(morpholin-4-yl)-5alphaandrostaneGenerator
RocuroniumMeSH
Pyrrolidinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-17-(acetyloxy)-3-hydroxy-2-(4-morpholinyl)androstan-16-yl)-1-(2-propenyl)-, bromideMeSH
EsmeroneMeSH
1-(17-(Acetoyl)-3-hydroxy-2-(4-morpholinyl)androstan-16-yl)-1-(2-propenyl)pyrrolidiniumMeSH
EsmeronMeSH
Chemical FormulaC32H53BrN2O4
Average Molecular Mass609.678 g/mol
Monoisotopic Mass608.319 g/mol
CAS Registry Number119302-91-9
IUPAC Name1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-14-(acetyloxy)-5-hydroxy-2,15-dimethyl-4-(morpholin-4-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl]-1-(prop-2-en-1-yl)pyrrolidin-1-ium bromide
Traditional Namerocuronium bromide
SMILES[Br-].[H][C@@]12C[C@@]([H])([C@]([H])(OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@]([H])(O)[C@]([H])(C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1
InChI IdentifierInChI=1S/C32H53N2O4.BrH/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;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1
InChI KeyOYTJKRAYGYRUJK-FMCCZJBLSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroid esters
Direct ParentSteroid esters
Alternative Parents
Substituents
  • Steroid ester
  • Androgen-skeleton
  • Androstane-skeleton
  • 3-hydroxysteroid
  • Hydroxysteroid
  • 3-alpha-hydroxysteroid
  • Morpholine
  • Oxazinane
  • N-alkylpyrrolidine
  • Cyclic alcohol
  • Tetraalkylammonium salt
  • Pyrrolidine
  • Quaternary ammonium salt
  • 1,2-aminoalcohol
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Secondary alcohol
  • Tertiary amine
  • Tertiary aliphatic amine
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Azacycle
  • Organic salt
  • Amine
  • Organic oxide
  • Alcohol
  • Organic nitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic zwitterion
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organic bromide salt
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00016 g/LALOGPS
logP2.01ALOGPS
logP-0.33ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)14.59ChemAxon
pKa (Strongest Basic)7.96ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area59 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity161.65 m³·mol⁻¹ChemAxon
Polarizability62.78 ųChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03xu-0000391000-8b86af482a541e65972cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0i0v-1201690000-ffc41276a30bdf79dafcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03y4-4706930000-fec7650d0c8849e04987Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-2300098000-b1d3dc0659d3237e1939Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kk-1400091000-34ea240a11e1b93873faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-5801970000-e4b826131b384662a2b8Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDBSALT000575
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkRocuronium_bromide
Chemspider IDNot Available
ChEBI ID8885
PubChem Compound ID441351
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15078379
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=16426875
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=16856542
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=17667569
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=21253831
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=21263302
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=21733065
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=21772683
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=22189343
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=22338473
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=23480130
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=8279688