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methyl (2S,6S,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,4H,6H,6aH,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylate
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ChemBase ID:
306387
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Molecular Formular:
C27H34O12
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Molecular Mass:
550.55166
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Monoisotopic Mass:
550.20502653
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SMILES and InChIs
SMILES:
[C@@H]1(C=C([C@]2([C@@H](C1)[C@]1(C(=C[C@@H]2O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)C(=O)O[C@@H](C1)c1cocc1)C)C)C(=O)OC)O
Canonical SMILES:
OC[C@H]1O[C@@H](O[C@H]2C=C3C(=O)O[C@@H](C[C@]3([C@H]3[C@]2(C)C(=C[C@@H](C3)O)C(=O)OC)C)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C27H34O12/c1-26-9-16(12-4-5-36-11-12)37-24(34)14(26)8-19(39-25-22(32)21(31)20(30)17(10-28)38-25)27(2)15(23(33)35-3)6-13(29)7-18(26)27/h4-6,8,11,13,16-22,25,28-32H,7,9-10H2,1-3H3/t13-,16-,17+,18-,19-,20+,21-,22+,25-,26+,27-/m0/s1
InChIKey:
CGKGCFDWGXCUDW-CGNVXPGMSA-N
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Cite this record
CBID:306387 http://www.chembase.cn/molecule-306387.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (2S,6S,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,4H,6H,6aH,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylate
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IUPAC Traditional name
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methyl (2S,6S,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,6H,9H,10H,10aH-naphtho[2,1-c]pyran-7-carboxylate
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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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12.208963
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H Acceptors
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9
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H Donor
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5
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LogD (pH = 5.5)
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-0.16690342
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LogD (pH = 7.4)
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-0.16691008
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Log P
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-0.16690335
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Molar Refractivity
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131.7265 cm3
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Polarizability
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52.435238 Å3
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Polar Surface Area
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185.35 Å2
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Rotatable Bonds
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6
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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