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70420-71-2 molecular structure
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(1S,5S,13R,14S,17R)-10-methoxy-4-(2H3)methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-ol

ChemBase ID: 164942
Molecular Formular: C18H21NO3
Molecular Mass: 299.36424
Monoisotopic Mass: 299.15214354
SMILES and InChIs

SMILES:
[C@H]12[C@H](C=C[C@@H]3[C@]41c1c(C[C@@H]3N(CC4)C)ccc(c1O2)OC)O
Canonical SMILES:
COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@@H](C2)[C@@H]4C=C[C@@H]1O)C
InChI:
InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12-,13-,17-,18-/m0/s1
InChIKey:
OROGSEYTTFOCAN-DHMYTKHGSA-N

Cite this record

CBID:164942 http://www.chembase.cn/molecule-164942.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5S,13R,14S,17R)-10-methoxy-4-(2H3)methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-ol
IUPAC Traditional name
(1S,5S,13R,14S,17R)-10-methoxy-4-(2H3)methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-ol
Synonyms
(5α,6α)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-(methyl-d3)-morphinan-6-ol
(-)-Codeine-d3
Codicept-d3
Coducept-d3
Methylmorphine-d3
Morphine-d3 3-Methyl Ether
l-Codeine-d3
Codeine-d3
CAS Number
70420-71-2
PubChem SID
162259076
PubChem CID
71314973

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C634082 external link Add to cart
PubChem 71314973 external link
Data Source Data ID Price
TRC
C634082 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314973 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.78274  H Acceptors
H Donor LogD (pH = 5.5) -1.9427414 
LogD (pH = 7.4) -0.44837403  Log P 1.3429513 
Molar Refractivity 84.6047 cm3 Polarizability 32.61006 Å3
Polar Surface Area 41.93 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
Methanol expand Show data source
Apperance
Off-White to Pale Pink Solid expand Show data source
Melting Point
149-151°C 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
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C634082 external link
Present in opium from 0.7% to 2.5%, depending on the source. Weak narcotic analgesic, perhaps due to conversion to morphine, with minimal hypnotic properties; potent antitussive.Controlled substance (opiate).

REFERENCES

REFERENCES

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  • • Eddy, S., et al.: J. Pharmacol. Exp. Ther., 67, 127 (1939)
  • • Muhtadi, F.J., et al.: Anal. Profiles Drug Subs., 10, 93 (1939)
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PATENTS

PATENTS

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INTERNET

INTERNET

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