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165338-28-3 molecular structure
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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

ChemBase ID: 304664
Molecular Formular: C31H38O17
Molecular Mass: 682.62322
Monoisotopic Mass: 682.21089976
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

Cite this record

CBID:304664 http://www.chembase.cn/molecule-304664.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(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
IUPAC Traditional name
(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
Synonyms
Hemiphroside B
CAS Number
165338-28-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00905
Data Source Data ID Price
BioBioPha
BBP00905 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.010183  H Acceptors 15 
H Donor LogD (pH = 5.5) 0.21350753 
LogD (pH = 7.4) 0.20312306  Log P 0.21364081 
Molar Refractivity 159.0983 cm3 Polarizability 63.458138 Å3
Polar Surface Area 271.59 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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