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20290-09-9 molecular structure
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(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-14-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-10-yl]oxy}oxane-2-carboxylic acid

ChemBase ID: 128454
Molecular Formular: C23H27NO9
Molecular Mass: 461.46178
Monoisotopic Mass: 461.16858145
SMILES and InChIs

SMILES:
O=C(O)[C@H]1O[C@@H](Oc2c3O[C@H]4[C@@H](O)C=C[C@H]5[C@@H]6N(C)CC[C@]45c3c(cc2)C6)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES:
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C
InChI:
InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,12-,15-,16-,17+,19-,20-,22+,23-/m0/s1
InChIKey:
WAEXKFONHRHFBZ-ZXDZBKESSA-N

Cite this record

CBID:128454 http://www.chembase.cn/molecule-128454.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,5R,13R,14S,17R)-14-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-10-yl]oxy}oxane-2-carboxylic acid
IUPAC Traditional name
morphine-3-glucuronide
Synonyms
Morphine-3-glucuronide
CAS Number
20290-09-9
PubChem SID
162222761
PubChem CID
5484731
CHEMBL
1329
Chemspider ID
4588593
MeSH Name
Morphine-3-glucuronide
Wikipedia Title
Morphine-3-glucuronide

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.673982  H Acceptors 10 
H Donor LogD (pH = 5.5) -3.4821389 
LogD (pH = 7.4) -3.4876406  Log P -3.4819388 
Molar Refractivity 112.1342 cm3 Polarizability 44.3441 Å3
Polar Surface Area 149.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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