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164226069 molecular structure
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(6E)-8-hydroxy-N-{[4-hydroxy-3-(2H3)methoxyphenyl]methyl}-8-methylnon-6-enamide

ChemBase ID: 170159
Molecular Formular: C18H27NO4
Molecular Mass: 321.41128
Monoisotopic Mass: 321.19400835
SMILES and InChIs

SMILES:
c1(c(ccc(c1)CNC(=O)CCCC/C=C/C(O)(C)C)O)OC
Canonical SMILES:
COc1cc(CNC(=O)CCCC/C=C/C(O)(C)C)ccc1O
InChI:
InChI=1S/C18H27NO4/c1-18(2,22)11-7-5-4-6-8-17(21)19-13-14-9-10-15(20)16(12-14)23-3/h7,9-12,20,22H,4-6,8,13H2,1-3H3,(H,19,21)/b11-7+
InChIKey:
OGBQQOBPAFILCJ-YRNVUSSQSA-N

Cite this record

CBID:170159 http://www.chembase.cn/molecule-170159.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6E)-8-hydroxy-N-{[4-hydroxy-3-(2H3)methoxyphenyl]methyl}-8-methylnon-6-enamide
IUPAC Traditional name
(6E)-8-hydroxy-N-{[4-hydroxy-3-(2H3)methoxyphenyl]methyl}-8-methylnon-6-enamide
Synonyms
(6E)-8-Hydroxy-N-[(4-hydroxy-3-(methoxy-d3)phenyl)methyl]-8-methyl-6-nonenamide
16-Hydroxy Capsaicin-d3
PubChem SID
164226069
PubChem CID
71748836

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H825027 external link Add to cart
PubChem 71748836 external link
Data Source Data ID Price
TRC
H825027 external link Add to cart Please log in.
Data Source Data ID
PubChem 71748836 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.928692  H Acceptors
H Donor LogD (pH = 5.5) 2.4344459 
LogD (pH = 7.4) 2.433187  Log P 2.4344623 
Molar Refractivity 91.9995 cm3 Polarizability 35.293774 Å3
Polar Surface Area 78.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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 - H825027 external link
A labelled metabolite of Capsaicin (C175680).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Surh, Y., et al.: Food Chem. Toxicol., 34, 313 (1996)
  • • Bley, K., et al.: Expert. Opin. Investig. Drugs, 13, 1445 (1996)
  • • Reilly, C., et al.: Drug Metab. Rev., 38, 685 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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