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76-41-5 molecular structure
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(1S,5S,13R,17S)-10,17-dihydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one

ChemBase ID: 176142
Molecular Formular: C17H19NO4
Molecular Mass: 301.33706
Monoisotopic Mass: 301.13140809
SMILES and InChIs

SMILES:
c1(c2c3c(cc1)C[C@H]1[C@]4([C@@]3([C@H](C(=O)CC4)O2)CCN1C)O)O
Canonical SMILES:
O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@@H]2N(CC3)C)ccc1O)O
InChI:
InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15-,16-,17+/m0/s1
InChIKey:
UQCNKQCJZOAFTQ-OSMBCOQSSA-N

Cite this record

CBID:176142 http://www.chembase.cn/molecule-176142.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5S,13R,17S)-10,17-dihydroxy-4-methyl-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,5S,13R,17S)-10,17-dihydroxy-4-methyl-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-17-methyl-morphinan-6-one
7,8-Dihydro-14-hydroxymorphinone
Dihydroxymorphinone
NIH 10323
NSC 19045
Oxymorphone
CAS Number
76-41-5
PubChem SID
164232052
PubChem CID
9646

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O876800 external link Add to cart
PubChem 9646 external link
Data Source Data ID Price
TRC
O876800 external link Add to cart Please log in.
Data Source Data ID
PubChem 9646 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.07158  H Acceptors
H Donor LogD (pH = 5.5) -1.7639712 
LogD (pH = 7.4) 0.008845229  Log P 0.78487325 
Molar Refractivity 79.5595 cm3 Polarizability 31.115646 Å3
Polar Surface Area 70.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone (hot) expand Show data source
Chloroform expand Show data source
Apperance
Crystalline Solid expand Show data source
Melting Point
>205°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 - O876800 external link
Controlled substance (opiate). Analgesic (narcotic).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ananthan, S., et al.: J. Med. Chem., 47, 1400 (2004)
  • • Gimbel, J., et al.: Anesth. Analg., 99, 1472 (2004)
  • • Adams, M., et al.: J. Clin. Pharmacol., 45, 337 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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