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168074-32-6 molecular structure
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(2S,3S,5R,6R)-6-{[(1S,5S,13R,14S,17R)-10-ethoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChemBase ID: 168686
Molecular Formular: C25H31NO9
Molecular Mass: 489.51494
Monoisotopic Mass: 489.19988158
SMILES and InChIs

SMILES:
c1(c2c3c(cc1)C[C@H]1[C@H]4[C@@]3([C@H]([C@H](C=C4)O[C@@H]3O[C@H]([C@H](C([C@@H]3O)O)O)C(=O)O)O2)CCN1C)OCC
Canonical SMILES:
CCOc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@@H](C2)[C@@H]4C=C[C@@H]1O[C@@H]1O[C@@H](C(=O)O)[C@H](C([C@@H]1O)O)O)C
InChI:
InChI=1S/C25H31NO9/c1-3-32-14-6-4-11-10-13-12-5-7-15(22-25(12,8-9-26(13)2)16(11)20(14)34-22)33-24-19(29)17(27)18(28)21(35-24)23(30)31/h4-7,12-13,15,17-19,21-22,24,27-29H,3,8-10H2,1-2H3,(H,30,31)/t12-,13-,15-,17?,18-,19+,21-,22-,24+,25-/m0/s1
InChIKey:
YSMMNXFGGVDXFK-GFIBSHDWSA-N

Cite this record

CBID:168686 http://www.chembase.cn/molecule-168686.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,5R,6R)-6-{[(1S,5S,13R,14S,17R)-10-ethoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,5R,6R)-6-{[(1S,5S,13R,14S,17R)-10-ethoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms
(5α,6α)-7,8-Didehydro-4,5-epoxy-3-ethoxy-17-methylmorphinan-6-yl β-D-Glucopyranosiduronic Acid
Ethylmorphine 6-Glucuronide
Ethyl Morphine 6-β-D-Glucuronide
CAS Number
168074-32-6
PubChem SID
162262818
PubChem CID
71316640

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E925160 external link Add to cart
PubChem 71316640 external link
Data Source Data ID Price
TRC
E925160 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316640 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8704479  H Acceptors 10 
H Donor LogD (pH = 5.5) -2.4824708 
LogD (pH = 7.4) -2.4874222  Log P -2.482054 
Molar Refractivity 121.634 cm3 Polarizability 48.06441 Å3
Polar Surface Area 138.15 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 - E925160 external link
A metabolite of Ethylmorphine in man. Controlled substance

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Euler, M., et al.: Ther. Drug. Monit., 25, 645 (2003)
  • • Rivier, L., et al.: Anal. Chim. Acta, 492, 69 (2003)
  • • Edinboro, L., et al.: J. Anal. Toxicol., 29, 704 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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