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[(1R,3R,5R,6R,8S)-3-{[(2S,3R,4S,5S,6R)-6-[(benzoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate
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ChemBase ID:
306176
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Molecular Formular:
C30H32O12
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Molecular Mass:
584.56788
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Monoisotopic Mass:
584.18937646
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SMILES and InChIs
SMILES:
[C@]12(C[C@H]3[C@]4(C[C@@]1(O[C@H](O4)C23COC(=O)c1ccccc1)C)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(=O)c1ccccc1
Canonical SMILES:
O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)c1ccccc1)O[C@@]12C[C@@H]3C2(COC(=O)c2ccccc2)[C@@H]2O[C@@]1(C)C[C@]3(O2)O
InChI:
InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28?,29-,30+/m1/s1
InChIKey:
LATYEZNGPQKAIK-VNVBOSDNSA-N
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Cite this record
CBID:306176 http://www.chembase.cn/molecule-306176.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(1R,3R,5R,6R,8S)-3-{[(2S,3R,4S,5S,6R)-6-[(benzoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate
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IUPAC Traditional name
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[(1R,3R,5R,6R,8S)-3-{[(2S,3R,4S,5S,6R)-6-[(benzoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate
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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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11.544161
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H Acceptors
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10
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H Donor
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4
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LogD (pH = 5.5)
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2.1087494
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LogD (pH = 7.4)
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2.1087186
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Log P
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2.1087499
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Molar Refractivity
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139.1257 cm3
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Polarizability
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56.369675 Å3
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Polar Surface Area
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170.44 Å2
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Rotatable Bonds
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10
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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