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6703-27-1 molecular structure
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(1S,5S,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-yl acetate

ChemBase ID: 159207
Molecular Formular: C20H23NO4
Molecular Mass: 341.40092
Monoisotopic Mass: 341.16270822
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)OC(=O)C
Canonical SMILES:
COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@@H](C2)[C@@H]4C=C[C@@H]1OC(=O)C)C
InChI:
InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3/t13-,14-,16-,19-,20-/m0/s1
InChIKey:
MFXFQKMUCYHPFQ-OLOWNEEMSA-N

Cite this record

CBID:159207 http://www.chembase.cn/molecule-159207.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-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-yl acetate
IUPAC Traditional name
(1S,5S,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-yl acetate
Synonyms
(5α,6α)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methyl-morphinan-6-ol 6-Acetate
6-Acetylcodeine
Acetylcodeine
Codeine 6-Acetate
O-Acetylcodeine
6-O-Acetyl Codeine
CAS Number
6703-27-1
PubChem SID
162253342
PubChem CID
119413

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A172070 external link Add to cart
PubChem 119413 external link
Data Source Data ID Price
TRC
A172070 external link Add to cart Please log in.
Data Source Data ID
PubChem 119413 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.490264  LogD (pH = 7.4) 0.020194277 
Log P 1.7840767  Molar Refractivity 93.7562 cm3
Polarizability 36.523083 Å3 Polar Surface Area 48.0 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
Apperance
Off White Solid expand Show data source
Melting Point
132-134°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
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A172070 external link
Licence is required to purchase this controlled substance.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Milo, S., et al.: Cell. Mol. Neurobiol., 26, 1011 (2006)
  • • Gulaboski, R., et al.: Anal. Biochem., 361, 236 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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