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5121-66-4 molecular structure
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(1S,5S,13S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene

ChemBase ID: 165872
Molecular Formular: C18H21NO2
Molecular Mass: 283.36484
Monoisotopic Mass: 283.15722892
SMILES and InChIs

SMILES:
[C@H]12CC=C[C@@H]3[C@]41c1c(C[C@@H]3N(CC4)C)ccc(c1O2)OC
Canonical SMILES:
COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@@H](C2)[C@@H]4C=CC1)C
InChI:
InChI=1S/C18H21NO2/c1-19-9-8-18-12-4-3-5-15(18)21-17-14(20-2)7-6-11(16(17)18)10-13(12)19/h3-4,6-7,12-13,15H,5,8-10H2,1-2H3/t12-,13-,15-,18+/m0/s1
InChIKey:
CYNZTGLNKBWNHM-BWQRHGBYSA-N

Cite this record

CBID:165872 http://www.chembase.cn/molecule-165872.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5S,13S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene
IUPAC Traditional name
(1S,5S,13S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene
Synonyms
(5α)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan
Codide
Deoxycodeine E
6-Deoxycodeine
CAS Number
5121-66-4
PubChem SID
162260005
PubChem CID
199856

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D232560 external link Add to cart
PubChem 199856 external link
Data Source Data ID Price
TRC
D232560 external link Add to cart Please log in.
Data Source Data ID
PubChem 199856 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0898627  LogD (pH = 7.4) 0.2834233 
Log P 2.2619474  Molar Refractivity 83.3972 cm3
Polarizability 31.99167 Å3 Polar Surface Area 21.7 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Storage Condition
Controlled Substance, 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 - D232560 external link
Analgesic (narcotic).

REFERENCES

REFERENCES

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  • • Wright, C. I. & Barbour, F. A.; J. Pharmacol. 61, 440 (1937)
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PATENTS

PATENTS

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INTERNET

INTERNET

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