Basic information
- CAS
168074-32-6- Standard SMILES
CCOc1ccc2c3c1O[C@H]1[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)C(O)[C@H]4O)C=C[C@H]4[C@H](C2)N(C)CC[C@@]341- InChIKey
YSMMNXFGGVDXFK-GFIBSHDWSA-N- Molecular formula
- C25H31NO9
- Average molar mass
- 489.5 g/mol
- Monoisotopic mass
- 489.19988157
Names & identifiers
- Preferred name
- (2S,3S,5R,6R)-6-[[(4S,4Ar,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- IUPAC
- (2S,3S,5R,6R)-6-[[(4S,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- English name
- Ethyl Morphine 6-b-D-Glucuronide
- Molecular formula
- C25H31NO9
- Molecular weight
- 489.52
Names & synonyms
168074-32-6(2S,3S,5R,6R)-6-[[(4S,4Ar,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acidDTXSID20747768Ethyl Morphine 6-I(2)-D-Glucuronide(5alpha,6alpha,9alpha)-3-Ethoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-6-yl (3xi)-beta-D-ribo-hexopyranosiduronic acid3-Ethoxy-17-methyl-5alpha,9alpha-7,8-didehydro-4,5-epoxymorphinan-6alpha-yl (3xi)-beta-D-ribo-hexopyranosiduronic acidEthylmorphine 6-GlucuronideYSMMNXFGGVDXFK-XYDCCZTMSA-NEthyl Morphine 6--D-GlucuronideEthyl Morphine 6-b-D-GlucuronideEthyl Morphine 6-2-D-GlucuronideEthyl Morphine 6-β-D-Glucuronide
Show more names
(5a,6a)-7,8-Didehydro-4,5-epoxy-3-ethoxy-17-methylmorphinan-6-yl -D-Glucopyranosiduronic Acid(5α,6α)-7,8-Didehydro-4,5-epoxy-3-ethoxy-17-MethylMorphinan-6-yl β-D-Glucopyranosiduronic Acid(5a,6a)-7,8-Didehydro-4,5-epoxy-3-ethoxy-17-methylmorphinan-6-yl b-D-Glucopyranosiduronic Acid
Properties
Computed structural properties
- XLogP
- -2.1
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 5
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 870
Physicochemical properties
- Boiling point
- 717.8 · 717.8±60.0 °C(Predicted)
- Density
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- solubility
- DMSO (Slightly), Methanol (Slightly), Water (Slightly)
- form
- Solid
- pka
- 2.79 · 2.79±0.70(Predicted)
- color
- Pale Beige to Brown
- Stability
- Hygroscopic
Chemistry & industry
Applications
UsesA metabolite of Ethylmorphine in man. Controlled substance
Suppliers3 total
凯试(上海)科技有限公司021-50135380 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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