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27115-86-2 molecular structure
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1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5-(acetyloxy)-14-hydroxy-2,15-dimethyl-4-(1-methylpiperidin-1-ium-1-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl]-1-methylpiperidin-1-ium dibromide

ChemBase ID: 165350
Molecular Formular: C33H58Br2N2O3
Molecular Mass: 690.63322
Monoisotopic Mass: 688.28141773
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(CCCCC1)C)O)C)C)OC(=O)C)[N+]1(CCCCC1)C.[Br-].[Br-]
Canonical SMILES:
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]1(C)CCCCC1)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1O)[N+]1(C)CCCCC1)C.[Br-].[Br-]
InChI:
InChI=1S/C33H58N2O3.2BrH/c1-23(36)38-30-20-24-12-13-25-26(33(24,3)22-29(30)35(5)18-10-7-11-19-35)14-15-32(2)27(25)21-28(31(32)37)34(4)16-8-6-9-17-34;;/h24-31,37H,6-22H2,1-5H3;2*1H/q+2;;/p-2/t24-,25+,26-,27-,28-,29-,30-,31-,32-,33-;;/m0../s1
InChIKey:
SUKULMJPMHYWKC-GMMLHHOXSA-L

Cite this record

CBID:165350 http://www.chembase.cn/molecule-165350.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)-5-(acetyloxy)-14-hydroxy-2,15-dimethyl-4-(1-methylpiperidin-1-ium-1-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl]-1-methylpiperidin-1-ium dibromide
IUPAC Traditional name
1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5-(acetyloxy)-14-hydroxy-2,15-dimethyl-4-(1-methylpiperidin-1-ium-1-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl]-1-methylpiperidin-1-ium dibromide
Synonyms
1,1'-(3α,17β-Dihydroxy-5α-androstan-2β,16β-ylene)bis[1-methylpiperidinium Dibromide 3-Acetate
1,1'-[(2β,3α,5α,16β,17β)-3-(Acetyloxy)-17-hydroxyandrostane-2,16-diyl]bis[1-methylpiperidinium]dibromide
Dacuronium Bromide
CAS Number
27115-86-2
PubChem SID
162259483
PubChem CID
14029396

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D102700 external link Add to cart
PubChem 14029396 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 14029396 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.898565  H Acceptors
H Donor LogD (pH = 5.5) -3.7113726 
LogD (pH = 7.4) -3.7113466  Log P -3.7113729 
Molar Refractivity 176.0705 cm3 Polarizability 61.447315 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D102700 external link
Dacuronium Bromide is a metabolite of neuromuscular blocking agent Pancuronium (P178500) with much weaker activity.

REFERENCES

REFERENCES

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  • • Marshall, I.G. et al.: Br. J. Anaesth., 55, 703 (1983)
  • • Norman, J. et al.: Br. J. Anaesth., 43, 313 (1983)
  • • Durant, N.N. et al.: J. Pharm. Pharmacol., 31, 831 (1983)
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PATENTS

PATENTS

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INTERNET

INTERNET

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