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124-90-3 molecular structure
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(1S,5S,13R,17S)-17-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one hydrochloride

ChemBase ID: 176119
Molecular Formular: C18H22ClNO4
Molecular Mass: 351.82458
Monoisotopic Mass: 351.12373587
SMILES and InChIs

SMILES:
[C@H]12C(=O)CC[C@@]3([C@]41c1c(C[C@@H]3N(CC4)C)ccc(c1O2)OC)O.Cl
Canonical SMILES:
COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@@H](C2)[C@]4(O)CCC1=O)C.Cl
InChI:
InChI=1S/C18H21NO4.ClH/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;/h3-4,13,16,21H,5-9H2,1-2H3;1H/t13-,16-,17-,18+;/m0./s1
InChIKey:
MUZQPDBAOYKNLO-MUBVVMITSA-N

Cite this record

CBID:176119 http://www.chembase.cn/molecule-176119.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5S,13R,17S)-17-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one hydrochloride
IUPAC Traditional name
(1S,5S,13R,17S)-17-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one hydrochloride
Synonyms
Stupenone
Supeudol
Tecodin
Tecodine
14-Hydroxydihydrocodeinone
Oxycodone Hydrochloride
(5α)-4,5-Epoxy-14-hydroxy-3-methoxy-17-methyl-morphinan-6-one Hydrochloride
Dihydrone Hydrochloride
Dihydrooxycodeinone Hydrochloride
Dinarkon
Endone
Roxicodone
CAS Number
124-90-3
PubChem SID
164232029
PubChem CID
441370

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O870600 external link Add to cart
PubChem 441370 external link
Data Source Data ID Price
TRC
O870600 external link Add to cart Please log in.
Data Source Data ID
PubChem 441370 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.562788  H Acceptors
H Donor LogD (pH = 5.5) -1.6110451 
LogD (pH = 7.4) 0.16306217  Log P 1.0348654 
Molar Refractivity 84.0418 cm3 Polarizability 33.020885 Å3
Polar Surface Area 59.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
>2460C (dec.) expand Show data source
Storage Condition
Controlled Substance, -20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - O870600 external link
Controlled substance (opiate). Analgesic (narcotic).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Mendelson, J., et al.: Clin. Pharmacol. Ther., 60, 105 (1996)
  • • Fudala, P., et al.: N. Engl. J. Med., 349, 949 (1996)
  • • Alho, H., et al.: Drug Alcohol Depend., 88, 75 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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