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119302-91-9 molecular structure
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1-[(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

ChemBase ID: 72660
Molecular Formular: C32H53BrN2O4
Molecular Mass: 609.67822
Monoisotopic Mass: 608.31887019
SMILES and InChIs

SMILES:
[C@H]1([C@H](C[C@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H]([C@H](C2)[N+]1(CCCC1)CC=C)OC(=O)C)C)C)O)N1CCOCC1.[Br-]
Canonical SMILES:
C=CC[N+]1(CCCC1)[C@H]1C[C@@H]2[C@]([C@H]1OC(=O)C)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H]([C@H](C2)O)N1CCOCC1.[Br-]
InChI:
InChI=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
InChIKey:
OYTJKRAYGYRUJK-FMCCZJBLSA-M

Cite this record

CBID:72660 http://www.chembase.cn/molecule-72660.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(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
1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-14-(acetyloxy)-5-hydroxy-2,15-dimethyl-4-(morpholin-4-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1-(prop-2-en-1-yl)pyrrolidin-1-ium bromide
IUPAC Traditional name
rocuronium bromide
Synonyms
Rocuronium bromide
Zemuron
Esmeron
Rocuronium bromide
1-[(2β,3α,5α,16β,17β)-17-(Acetyloxy)-3-hydroxy-2-(4-morpholinyl)androstan-16-yl]-1-(2-propenyl)pyrrolidinium Bromide
Org-9426
CAS Number
119302-91-9
MDL Number
MFCD00867768
PubChem SID
162037585
PubChem CID
441351

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 441351 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.585371  H Acceptors
H Donor LogD (pH = 5.5) -2.7576323 
LogD (pH = 7.4) -0.99869245  Log P -0.33122167 
Molar Refractivity 161.6511 cm3 Polarizability 60.11785 Å3
Polar Surface Area 59.0 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
H2O: soluble100 mg/mL, clear, light yellow expand Show data source
Apperance
Off-white to Pale Yellow Solid expand Show data source
Melting Point
162-164°C expand Show data source
Storage Condition
-20°C expand Show data source
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
room temp expand Show data source
Purity
≥98% (perchloric acid titration) expand Show data source
Salt Data
Bromide expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C32H53BrN2O4 expand Show data source

DETAILS

DETAILS

Selleck Chemicals Selleck Chemicals Sigma Aldrich Sigma Aldrich TRC TRC
Selleck Chemicals - S1397 external link
Research Area: Neurological Disease
Biological Activity:
Rocuronium is an aminosteroid non-depolarizing neuromuscular blocker or muscle relaxant used in modern anaesthesia, to facilitate endotracheal intubation and to provide skeletal muscle relaxation during surgery or mechanical ventilation. [1]
Sigma Aldrich - R5155 external link
Biochem/physiol Actions
Aminosteroid; neuromuscular blocker for anaesthesia
Toronto Research Chemicals - R639500 external link
Aminosteroid, competitive neuromuscular blocker.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • •  http://en.wikipedia.org/wiki/Rocuronium_bromide
  • • Magorian, T., et al.: Anesthesiology, 79, 913 (1993)
  • • Wicks, T.C., et al.: J. Am. Assoc. Nurse Anesth., 62, 33 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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