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770735-01-8 molecular structure
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(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,5S,13R,17S)-17-hydroxy-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl]oxy}oxane-2-carboxylic acid

ChemBase ID: 176144
Molecular Formular: C23H27NO10
Molecular Mass: 477.46118
Monoisotopic Mass: 477.16349607
SMILES and InChIs

SMILES:
c1(c2c3c(cc1)C[C@H]1[C@]4([C@@]3([C@H](C(=O)CC4)O2)CCN1C)O)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O
Canonical SMILES:
O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@@H]2N(CC3)C)ccc1O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)O
InChI:
InChI=1S/C23H27NO10/c1-24-7-6-22-13-9-2-3-11(32-21-16(28)14(26)15(27)18(34-21)20(29)30)17(13)33-19(22)10(25)4-5-23(22,31)12(24)8-9/h2-3,12,14-16,18-19,21,26-28,31H,4-8H2,1H3,(H,29,30)/t12-,14-,15-,16+,18-,19-,21+,22-,23+/m0/s1
InChIKey:
ILRLBQVIWURYLX-LIJSDRPBSA-N

Cite this record

CBID:176144 http://www.chembase.cn/molecule-176144.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,5S,13R,17S)-17-hydroxy-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl]oxy}oxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,5S,13R,17S)-17-hydroxy-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl]oxy}oxane-2-carboxylic acid
Synonyms
(5α)-4,5-Epoxy-14-hydroxy-17-methyl-6-oxomorphinan-3-yl β-D-Glucopyranosiduronic Acid
Oxymorphone 3-Glucuronide
Oxymorphone 3-β-D-Glucuronide
CAS Number
770735-01-8
PubChem SID
164232054
PubChem CID
71751422

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O876810 external link Add to cart
PubChem 71751422 external link
Data Source Data ID Price
TRC
O876810 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751422 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.680174  H Acceptors 11 
H Donor LogD (pH = 5.5) -3.7902522 
LogD (pH = 7.4) -3.8431568  Log P -3.7909203 
Molar Refractivity 111.5713 cm3 Polarizability 44.812717 Å3
Polar Surface Area 166.22 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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 - O876810 external link
A metabolite of Oxymorphone. Controlled substance (opiate). Analgesic (narcotic).

REFERENCES

REFERENCES

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  • • Eddy, N., et al.: J. Pharmacol. Exp. Ther., 125, 116 (1959)
  • • Cone, E., et al.: Drug Metab. Dispos., 11, 446 (1959)
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PATENTS

PATENTS

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INTERNET

INTERNET

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