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(2R,3R,4R,5R,6R)-4-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
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ChemBase ID:
304664
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Molecular Formular:
C31H38O17
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Molecular Mass:
682.62322
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Monoisotopic Mass:
682.21089976
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SMILES and InChIs
SMILES:
[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OCCc1ccc(c(c1)O)O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(=O)C)OC(=O)/C=C/c1cc(c(cc1)O)O)CO
Canonical SMILES:
OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)O
InChI:
InChI=1S/C31H38O17/c1-14(33)44-13-22-24(39)25(40)26(41)31(46-22)48-29-27(42)30(43-9-8-16-3-6-18(35)20(37)11-16)45-21(12-32)28(29)47-23(38)7-4-15-2-5-17(34)19(36)10-15/h2-7,10-11,21-22,24-32,34-37,39-42H,8-9,12-13H2,1H3/b7-4+/t21-,22-,24-,25+,26-,27-,28-,29-,30-,31+/m1/s1
InChIKey:
MMSLLYRTBSZHLL-NQPXJSJASA-N
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Cite this record
CBID:304664 http://www.chembase.cn/molecule-304664.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3R,4R,5R,6R)-4-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
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IUPAC Traditional name
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(2R,3R,4R,5R,6R)-4-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
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Synonyms
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.010183
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H Acceptors
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15
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H Donor
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9
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LogD (pH = 5.5)
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0.21350753
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LogD (pH = 7.4)
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0.20312306
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Log P
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0.21364081
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Molar Refractivity
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159.0983 cm3
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Polarizability
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63.458138 Å3
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Polar Surface Area
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271.59 Å2
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Rotatable Bonds
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14
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent