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[(1S,2S,4S,5S,6R,10S)-5-hydroxy-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (2E)-3-phenylprop-2-enoate
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ChemBase ID:
304638
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Molecular Formular:
C24H28O11
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Molecular Mass:
492.47252
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Monoisotopic Mass:
492.16316172
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SMILES and InChIs
SMILES:
[C@H]12[C@H]([C@@H](OC=C1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)[C@@]1([C@H]([C@H]2O)O1)COC(=O)/C=C/c1ccccc1
Canonical SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(COC(=O)/C=C/c4ccccc4)O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C24H28O11/c25-10-14-18(28)19(29)20(30)23(33-14)34-22-16-13(8-9-31-22)17(27)21-24(16,35-21)11-32-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-30H,10-11H2/b7-6+/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1
InChIKey:
SCIGYBYAZUFDLA-LUVHZPKESA-N
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Cite this record
CBID:304638 http://www.chembase.cn/molecule-304638.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(1S,2S,4S,5S,6R,10S)-5-hydroxy-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (2E)-3-phenylprop-2-enoate
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IUPAC Traditional name
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[(1S,2S,4S,5S,6R,10S)-5-hydroxy-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (2E)-3-phenylprop-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
Molar Refractivity
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116.7592 cm3
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Polarizability
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47.00722 Å3
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Polar Surface Area
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167.67 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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Acid pKa
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12.195333
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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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-0.39791298
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LogD (pH = 7.4)
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-0.39791983
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Log P
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-0.3979129
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PROPERTIES
PROPERTIES
Physical Property
Product Information
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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Purity
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95.5
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent