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methyl (1S,4aS,5R,7S,7aS)-7-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate
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ChemBase ID:
304730
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Molecular Formular:
C26H32O13
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Molecular Mass:
552.52448
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Monoisotopic Mass:
552.18429108
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SMILES and InChIs
SMILES:
[C@H]12[C@H]([C@@H](OC=C1C(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@](C[C@H]2OC(=O)/C=C/c1ccc(cc1)O)(O)C
Canonical SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)C[C@H]3OC(=O)/C=C/c2ccc(cc2)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C26H32O13/c1-26(34)9-15(37-17(29)8-5-12-3-6-13(28)7-4-12)18-14(23(33)35-2)11-36-24(19(18)26)39-25-22(32)21(31)20(30)16(10-27)38-25/h3-8,11,15-16,18-22,24-25,27-28,30-32,34H,9-10H2,1-2H3/b8-5+/t15-,16-,18+,19-,20-,21+,22-,24+,25+,26+/m1/s1
InChIKey:
ZGUUHRZMAAUFHL-OKHNFGPGSA-N
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Cite this record
CBID:304730 http://www.chembase.cn/molecule-304730.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (1S,4aS,5R,7S,7aS)-7-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate
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IUPAC Traditional name
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methyl (1S,4aS,5R,7S,7aS)-7-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-4-carboxylate
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Synonyms
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6-O-trans-p-Coumaroylshanzhiside methyl ester
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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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9.397936
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H Acceptors
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11
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H Donor
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6
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LogD (pH = 5.5)
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-0.31175047
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LogD (pH = 7.4)
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-0.3160121
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Log P
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-0.31169587
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Molar Refractivity
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130.3777 cm3
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Polarizability
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52.168083 Å3
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Polar Surface Area
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201.67 Å2
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Rotatable Bonds
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9
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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