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164238319 molecular structure
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(2S,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R)-6-[(3,4-dimethylphenyl)amino]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

ChemBase ID: 182409
Molecular Formular: C20H31NO10
Molecular Mass: 445.46084
Monoisotopic Mass: 445.1947962
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@H](C(O[C@@H]1CO)Nc1cc(c(cc1)C)C)O)O
Canonical SMILES:
OC[C@H]1OC(Nc2ccc(c(c2)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
InChI:
InChI=1S/C20H31NO10/c1-8-3-4-10(5-9(8)2)21-19-16(27)15(26)18(12(7-23)29-19)31-20-17(28)14(25)13(24)11(6-22)30-20/h3-5,11-28H,6-7H2,1-2H3/t11-,12-,13+,14+,15-,16-,17-,18-,19?,20+/m1/s1
InChIKey:
LOIAKBCOUNUOCI-CXGYCDTBSA-N

Cite this record

CBID:182409 http://www.chembase.cn/molecule-182409.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R)-6-[(3,4-dimethylphenyl)amino]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Traditional name
(2S,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R)-6-[(3,4-dimethylphenyl)amino]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem SID
164238319
PubChem CID
16395437

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16395437 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.010158  H Acceptors 11 
H Donor LogD (pH = 5.5) -1.7119312 
LogD (pH = 7.4) -1.7119417  Log P -1.7119311 
Molar Refractivity 106.4096 cm3 Polarizability 42.309044 Å3
Polar Surface Area 181.33 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

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