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155239-47-7 molecular structure
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(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-17-yl}oxy)oxane-2-carboxylic acid

ChemBase ID: 170935
Molecular Formular: C23H27N3O7
Molecular Mass: 457.47638
Monoisotopic Mass: 457.18490022
SMILES and InChIs

SMILES:
N12C(c3c(Cc4c1ncc(c4)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O)O)O)cccc3)CN(CC2)C
Canonical SMILES:
CN1CCN2C(C1)c1ccccc1Cc1c2ncc(c1)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI:
InChI=1S/C23H27N3O7/c1-25-6-7-26-16(11-25)15-5-3-2-4-12(15)8-13-9-14(10-24-21(13)26)32-23-19(29)17(27)18(28)20(33-23)22(30)31/h2-5,9-10,16-20,23,27-29H,6-8,11H2,1H3,(H,30,31)/t16?,17-,18-,19+,20-,23+/m0/s1
InChIKey:
DSOPOPYPJYTAKL-IKIJYXEQSA-N

Cite this record

CBID:170935 http://www.chembase.cn/molecule-170935.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-({5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-17-yl}oxy)oxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-17-yl}oxy)oxane-2-carboxylic acid
Synonyms
1,2,3,4,10,14b-Hexahydro-2-methylpyrazino[2,1-a]pyrido[2,3-c][2]benzazepin-8-yl β-D-Glucopyranosiduronic Acid
8-Hydroxy Mirtazapine β-D-Glucuronide 90%
CAS Number
155239-47-7
PubChem SID
164226845
PubChem CID
71749194

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H948455 external link Add to cart
PubChem 71749194 external link
Data Source Data ID Price
TRC
H948455 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749194 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7139454  H Acceptors 10 
H Donor LogD (pH = 5.5) -1.7109038 
LogD (pH = 7.4) -2.2805245  Log P -1.7359395 
Molar Refractivity 116.648 cm3 Polarizability 45.3684 Å3
Polar Surface Area 135.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
Pink Solid expand Show data source
Melting Point
210-214°C (dec.) expand Show data source
Storage Condition
Hygroscopic, -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 - H948455 external link
A metabolite of Mirtazapine (M365000). This compounds contains some of the alpha anomer.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Sandker, G., et al.: Xenobiotica, 24, 143 (1994)
  • • Dahl, M., et al.: Clin. Drug Invest., 13, 37 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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