Vecuronium bromide (CHEM016933)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:48:01 UTC
Update Date2016-11-09 01:15:29 UTC
Accession NumberCHEM016933
Identification
Common NameVecuronium bromide
ClassSmall Molecule
DescriptionThe organic bromide salt of a 5alpha-androstane compound having 3alpha-acetoxy-, 17beta-acetoxy-, 2beta-piperidinino- and 16beta-N-methylpiperidinium substituents.
Contaminant Sources
  • HMDB Contaminants - Urine
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(3alpha,17beta-Dihydroxy-2beta-piperidino-5alpha-androstan-16beta,5alpha-yl)-1-methylpiperidinium bromide, diacetateChEBI
1-[3alpha,17beta-Bis(acetoxy)-2beta-(1-piperidinyl)-5alpha-androstan-16beta-yl]-1-methylpiperidinium bromideChEBI
Bromure de vecuroniumChEBI
Bromuro de vecuronioChEBI
Vecuronii bromidumChEBI
NorcuronKegg
1-(3a,17b-Dihydroxy-2b-piperidino-5a-androstan-16b,5a-yl)-1-methylpiperidinium bromide, diacetateGenerator
1-(3a,17b-Dihydroxy-2b-piperidino-5a-androstan-16b,5a-yl)-1-methylpiperidinium bromide, diacetic acidGenerator
1-(3alpha,17beta-Dihydroxy-2beta-piperidino-5alpha-androstan-16beta,5alpha-yl)-1-methylpiperidinium bromide, diacetic acidGenerator
1-(3Α,17β-dihydroxy-2β-piperidino-5α-androstan-16β,5α-yl)-1-methylpiperidinium bromide, diacetateGenerator
1-(3Α,17β-dihydroxy-2β-piperidino-5α-androstan-16β,5α-yl)-1-methylpiperidinium bromide, diacetic acidGenerator
1-[3a,17b-Bis(acetoxy)-2b-(1-piperidinyl)-5a-androstan-16b-yl]-1-methylpiperidinium bromideGenerator
1-[3Α,17β-bis(acetoxy)-2β-(1-piperidinyl)-5α-androstan-16β-yl]-1-methylpiperidinium bromideGenerator
Maleate, vecuroniumMeSH
ORG-NC45MeSH
ORG-NC 45MeSH
Hydrochloride, vecuroniumMeSH
Phosphate, vecuroniumMeSH
Vecuronium hydrobromideMeSH
Vecuronium citrateMeSH
Vecuronium bromide, quaternary ionMeSH
ORG-NC-45MeSH
Vecuronium maleateMeSH
VecuroniumMeSH
ORG NC45MeSH
Vecuronium phosphateMeSH
Hydrobromide, vecuroniumMeSH
Citrate, vecuroniumMeSH
Bromide, vecuroniumMeSH
ORG NC 45MeSH
ORGNC 45MeSH
NC 45MeSH
ORGNC45MeSH
NC-45MeSH
Vecuronium hydrochlorideMeSH
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-Acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetic acid;bromideGenerator
Vecuronium bromideMeSH
Chemical FormulaC34H57BrN2O4
Average Molecular Mass637.744 g/mol
Monoisotopic Mass636.350 g/mol
CAS Registry Number50700-72-6
IUPAC Name1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-4-(piperidin-1-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl]-1-methylpiperidin-1-ium bromide
Traditional Namevecuronium 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](OC(C)=O)[C@H](C[C@]12C)N1CCCCC1)[N+]1(C)CCCCC1
InChI IdentifierInChI=1S/C34H57N2O4.BrH/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36;/h25-32H,6-22H2,1-5H3;1H/q+1;/p-1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-;/m0./s1
InChI KeyVEPSYABRBFXYIB-PWXDFCLTSA-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
  • Androstane-skeleton
  • Dicarboxylic acid or derivatives
  • Piperidine
  • Quaternary ammonium salt
  • Tetraalkylammonium salt
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Tertiary amine
  • Tertiary aliphatic amine
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Amine
  • Carbonyl group
  • Organic salt
  • 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 Solubility2.5e-05 g/LALOGPS
logP2.09ALOGPS
logP0.89ChemAxon
logS-7.4ALOGPS
pKa (Strongest Basic)9.65ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area55.84 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity169.31 m³·mol⁻¹ChemAxon
Polarizability66.89 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, Positivesplash10-0002-0000592000-7a822bdcf851939620d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-0001890000-924f75c4024851c217dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0001930000-33bff5a6d2f92b98010dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000f-1300097000-aa4b3e5264aef96565f1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-1300092000-4fcbdae87043f527ccafSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0603-5500391000-4abb048e42f84bb26bfeSpectrum
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 IDDBSALT001200
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 LinkVecuronium_bromide
Chemspider IDNot Available
ChEBI ID9940
PubChem Compound ID39764
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=17667569
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21394728
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23615407
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=2889244