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219533-69-4 molecular structure
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(2S,3S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-10-hydroxy-4-(2H3)methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-yl]oxy}oxane-2-carboxylic acid

ChemBase ID: 174811
Molecular Formular: C23H27NO9
Molecular Mass: 461.46178
Monoisotopic Mass: 461.16858145
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)O
Canonical SMILES:
OC1[C@H](O)[C@@H](O[C@H]([C@H]1O)C(=O)O)O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O
InChI:
InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,13-,15?,16-,17+,19-,20-,22+,23-/m0/s1
InChIKey:
GNJCUHZOSOYIEC-MGAOPTOYSA-N

Cite this record

CBID:174811 http://www.chembase.cn/molecule-174811.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-10-hydroxy-4-(2H3)methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-yl]oxy}oxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-10-hydroxy-4-(2H3)methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-yl]oxy}oxane-2-carboxylic acid
Synonyms
Morphine-d3 6-β-D-Glucuronide
(5α,6α)-7,8-Didehydro-4,5-epoxy-3-hydroxy-17-methyl-d3-morphinan-6-yl β-D-Glucopyranosiduronic Acid
Morphine-d3 6-O-Glucuronide
Morphine-d3 6-Glucuronide
Morphine-d3 Glucuronide
CAS Number
219533-69-4
PubChem SID
164230721
PubChem CID
71750840

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M652312 external link Add to cart
PubChem 71750840 external link
Data Source Data ID Price
TRC
M652312 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750840 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.874723  H Acceptors 10 
H Donor LogD (pH = 5.5) -2.9851973 
LogD (pH = 7.4) -2.9913528  Log P -2.9848087 
Molar Refractivity 112.4031 cm3 Polarizability 44.346565 Å3
Polar Surface Area 149.15 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
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>230°C (dec.) expand Show data source
Storage Condition
Controlled Substance, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M652312 external link
Major labelled metabolite of Morphine that is a potent opioid receptor agonist. Analgesic (narcotic).Controlled substance.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Frances, B., et al.: J. Pharmacol. Exp. Ther, 262, 25 (1992)
  • • Wu, D., et al.: Drug Metab. Dispos., 25, 768 (1992)
  • • Krzanowska, E.K., et al.: Brain Res., 799, 329 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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