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33522-95-1 molecular structure
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(1S,5R,13R,17S)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one

ChemBase ID: 175702
Molecular Formular: C16H17NO4
Molecular Mass: 287.31048
Monoisotopic Mass: 287.11575803
SMILES and InChIs

SMILES:
c1(c2c3c(cc1)C[C@@H]1[C@]4([C@@]3([C@H](C(=O)CC4)O2)CCN1)O)O
Canonical SMILES:
O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2NCC3)ccc1O)O
InChI:
InChI=1S/C16H17NO4/c18-9-2-1-8-7-11-16(20)4-3-10(19)14-15(16,5-6-17-11)12(8)13(9)21-14/h1-2,11,14,17-18,20H,3-7H2/t11-,14+,15+,16-/m1/s1
InChIKey:
HLMSIZPQBSYUNL-IPOQPSJVSA-N

Cite this record

CBID:175702 http://www.chembase.cn/molecule-175702.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R,13R,17S)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
IUPAC Traditional name
(1S,5R,13R,17S)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
Synonyms
(5α)-4,5-Epoxy-3,14-dihydroxy-morphinan-6-one
7,8-Dihydro-14-hydroxy- normorphinone
4-Hydroxydihydronormorphinone
EN 3169
7,8-Dihydro-14-hydroxynormorphinone
Nor Oxymorphone
CAS Number
33522-95-1
PubChem SID
164231612
PubChem CID
5497189

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N825300 external link Add to cart
PubChem 5497189 external link
Data Source Data ID Price
TRC
N825300 external link Add to cart Please log in.
Data Source Data ID
PubChem 5497189 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.1861725  H Acceptors
H Donor LogD (pH = 5.5) -2.6624272 
LogD (pH = 7.4) -1.5449784  Log P 0.120955616 
Molar Refractivity 74.2648 cm3 Polarizability 29.281761 Å3
Polar Surface Area 78.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol (sparingly) expand Show data source
Apperance
Off-White to Light Brown Solid expand Show data source
Melting Point
>265°C (dec.) 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 - N825300 external link
A metabolite of Naloxone and Naltrexone.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Cone, E., et al.: Drug Metab. Dispos., 6, 488 (1978)
  • • Leow, K., et al.: Ther. Drug Monit., 14, 479 (1978)
  • • Kassahun, K., et al.: Drug Metab. Dispos., 25, 81 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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