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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
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ChemBase ID:
170935
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Molecular Formular:
C23H27N3O7
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Molecular Mass:
457.47638
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Monoisotopic Mass:
457.18490022
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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
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Cite this record
CBID:170935 http://www.chembase.cn/molecule-170935.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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1,2,3,4,10,14b-Hexahydro-2-methylpyrazino[2,1-a]pyrido[2,3-c][2]benzazepin-8-yl β-D-Glucopyranosiduronic Acid
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8-Hydroxy Mirtazapine β-D-Glucuronide 90%
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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2.7139454
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H Acceptors
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10
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H Donor
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4
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LogD (pH = 5.5)
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-1.7109038
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LogD (pH = 7.4)
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-2.2805245
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Log P
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-1.7359395
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Molar Refractivity
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116.648 cm3
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Polarizability
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45.3684 Å3
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Polar Surface Area
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135.82 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent