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{[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy}cuprio (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
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ChemBase ID:
145685
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Molecular Formular:
C12H22CuO14
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Molecular Mass:
453.84068
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Monoisotopic Mass:
453.03055288
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SMILES and InChIs
SMILES:
C([C@H]([C@H]([C@@H]([C@H](C(=O)O[Cu]OC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O)O
Canonical SMILES:
OC[C@H]([C@H]([C@@H]([C@H](C(=O)O[Cu]OC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O
InChI:
InChI=1S/2C6H12O7.Cu/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1
InChIKey:
OCUCCJIRFHNWBP-IYEMJOQQSA-L
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Cite this record
CBID:145685 http://www.chembase.cn/molecule-145685.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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{[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy}cuprio (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
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IUPAC Traditional name
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{[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy}cuprio (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
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Synonyms
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D-Gluconic acid copper(II) salt
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Copper(II) D-gluconate
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D-葡萄糖酸 铜(II) 盐
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葡萄糖酸铜
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CAS Number
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EC Number
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MDL Number
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PubChem SID
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PubChem CID
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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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11.357732
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H Acceptors
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12
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H Donor
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10
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LogD (pH = 5.5)
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-7.7058005
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LogD (pH = 7.4)
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-7.7058477
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Log P
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-7.7058
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Molar Refractivity
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74.6868 cm3
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Polarizability
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34.865532 Å3
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Polar Surface Area
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254.9 Å2
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Rotatable Bonds
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14
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent