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6703-27-1 molecular structure
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1-[(1S,5R,13R,14S,17R)-14-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18),15-tetraen-14-yl]ethan-1-one

ChemBase ID: 815952
Molecular Formular: C20H23NO4
Molecular Mass: 341.40092
Monoisotopic Mass: 341.16270822
SMILES and InChIs

SMILES:
COc1ccc2C[C@@H]3[C@@H]4C=C[C@](O)([C@@H]5Oc1c2[C@]45CCN3C)C(=O)C
Canonical SMILES:
COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@]1(O)C(=O)C)C
InChI:
InChI=1S/C20H23NO4/c1-11(22)20(23)7-6-13-14-10-12-4-5-15(24-3)17-16(12)19(13,18(20)25-17)8-9-21(14)2/h4-7,13-14,18,23H,8-10H2,1-3H3/t13-,14+,18+,19-,20+/m0/s1
InChIKey:
YNOZGOFZPAFTSR-VCCNMJPESA-N

Cite this record

CBID:815952 http://www.chembase.cn/molecule-815952.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(1S,5R,13R,14S,17R)-14-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18),15-tetraen-14-yl]ethan-1-one
IUPAC Traditional name
6-monoacetylcodeine
Synonyms
6-ACETYLCODEINE
CAS Number
6703-27-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O39319 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O39319 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.719854  H Acceptors
H Donor LogD (pH = 5.5) -1.4497881 
LogD (pH = 7.4) 0.31000695  Log P 1.3787073 
Molar Refractivity 94.2802 cm3 Polarizability 36.45141 Å3
Polar Surface Area 59.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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