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(2S,3S,4S,5R,6R)-6-{[(5E)-5-[(2-aminoethoxy)imino]-5-[4-(trifluoromethyl)phenyl]pentyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
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ChemBase ID:
166439
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Molecular Formular:
C20H27F3N2O8
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Molecular Mass:
480.4321896
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Monoisotopic Mass:
480.17195049
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SMILES and InChIs
SMILES:
c1cc(ccc1/C(=N/OCCN)/CCCCO[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O)C(F)(F)F
Canonical SMILES:
NCCO/N=C(/c1ccc(cc1)C(F)(F)F)\CCCCO[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI:
InChI=1S/C20H27F3N2O8/c21-20(22,23)12-6-4-11(5-7-12)13(25-32-10-8-24)3-1-2-9-31-19-16(28)14(26)15(27)17(33-19)18(29)30/h4-7,14-17,19,26-28H,1-3,8-10,24H2,(H,29,30)/b25-13+/t14-,15-,16+,17-,19+/m0/s1
InChIKey:
BFHCANBAKJDDQR-PCTIKJEGSA-N
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Cite this record
CBID:166439 http://www.chembase.cn/molecule-166439.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3S,4S,5R,6R)-6-{[(5E)-5-[(2-aminoethoxy)imino]-5-[4-(trifluoromethyl)phenyl]pentyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
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IUPAC Traditional name
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(2S,3S,4S,5R,6R)-6-{[(5E)-5-[(2-aminoethoxy)imino]-5-[4-(trifluoromethyl)phenyl]pentyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
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Synonyms
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(E)-5-[(2-Aminoethoxy)imino]-5-[4-(trifluoromethyl)phenyl]pentyl β-D-Glucopyranosiduronic Acid
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Desmethyl Fluvoxamine β-D-Glucuronide
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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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3.2760706
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H Acceptors
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10
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H Donor
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5
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LogD (pH = 5.5)
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-1.563093
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LogD (pH = 7.4)
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-1.5679104
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Log P
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-1.5618157
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Molar Refractivity
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106.7266 cm3
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Polarizability
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41.68481 Å3
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Polar Surface Area
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164.06 Å2
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Rotatable Bonds
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12
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent