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69173-71-3 molecular structure
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(6E)-9-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide

ChemBase ID: 170160
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(CO)C)O)OC
Canonical SMILES:
OCC(/C=C/CCCCC(=O)NCc1ccc(c(c1)OC)O)C
InChI:
InChI=1S/C18H27NO4/c1-14(13-20)7-5-3-4-6-8-18(22)19-12-15-9-10-16(21)17(11-15)23-2/h5,7,9-11,14,20-21H,3-4,6,8,12-13H2,1-2H3,(H,19,22)/b7-5+
InChIKey:
OCVIWAFGWPJVGZ-FNORWQNLSA-N

Cite this record

CBID:170160 http://www.chembase.cn/molecule-170160.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6E)-9-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
IUPAC Traditional name
(6E)-9-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
Synonyms
(6E)-9-Hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide
ω-Hydroxycapsaicin
17-Hydroxy Capsaicin
CAS Number
69173-71-3
PubChem SID
164226070
PubChem CID
21581804

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H825030 external link Add to cart
PubChem 21581804 external link
Data Source Data ID Price
TRC
H825030 external link Add to cart Please log in.
Data Source Data ID
PubChem 21581804 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.928691  H Acceptors
H Donor LogD (pH = 5.5) 2.390928 
LogD (pH = 7.4) 2.3896694  Log P 2.3909447 
Molar Refractivity 92.1691 cm3 Polarizability 35.29277 Å3
Polar Surface Area 78.79 Å2 Rotatable Bonds 10 
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 - H825030 external link
A 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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