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109648-80-8 molecular structure
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(1S,4R,5R,13R,17R)-10-hydroxy-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-4-ium-4-olate

ChemBase ID: 170061
Molecular Formular: C17H19NO4
Molecular Mass: 301.33706
Monoisotopic Mass: 301.13140809
SMILES and InChIs

SMILES:
c1(c2c3c(cc1)C[C@@H]1[C@H]4[C@@]3([C@H](C(=O)CC4)O2)CC[N@+]1([O-])C)O
Canonical SMILES:
O=C1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N@@+](CC3)([O-])C)ccc1O
InChI:
InChI=1S/C17H19NO4/c1-18(21)7-6-17-10-3-5-13(20)16(17)22-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-,18+/m0/s1
InChIKey:
XDOZFXQPRPKZLY-FTXHVDJHSA-N

Cite this record

CBID:170061 http://www.chembase.cn/molecule-170061.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,4R,5R,13R,17R)-10-hydroxy-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-4-ium-4-olate
IUPAC Traditional name
(1S,4R,5R,13R,17R)-10-hydroxy-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-4-ium-4-olate
Synonyms
(5α)-4,5-Epoxy-3-hydroxy-17-methylmorphinan-6-one 17-Oxide
Dihydromorphinone N-Oxide
Hydromorphone N-Oxide
CAS Number
109648-80-8
PubChem SID
164225971
PubChem CID
71748790

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H714685 external link Add to cart
PubChem 71748790 external link
Data Source Data ID Price
TRC
H714685 external link Add to cart Please log in.
Data Source Data ID
PubChem 71748790 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.787864  H Acceptors
H Donor LogD (pH = 5.5) 0.6898289 
LogD (pH = 7.4) 0.68827003  Log P 0.69003475 
Molar Refractivity 80.3073 cm3 Polarizability 30.717016 Å3
Polar Surface Area 73.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H714685 external link
Hydromorphone N-Oxide is a metabolite of the opiate analgesic, Hydromorphone (H714650).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Baldacci, A. et al.: Electrophoresis, 27, 2444 (2006)
  • • Kelentei, B. et al.: Arzneim.-Forsch., 7, 594 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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