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dicalcium bis((2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoate) dibromide
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ChemBase ID:
108252
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Molecular Formular:
C24H42Br2Ca2O24
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Molecular Mass:
954.53988
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Monoisotopic Mass:
951.96845818
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SMILES and InChIs
SMILES:
[Ca+2].[Ca+2].[Br-].[Br-].OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(=O)[O-].OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(=O)[O-]
Canonical SMILES:
OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O.OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O.[Ca+2].[Ca+2].[Br-].[Br-]
InChI:
InChI=1S/2C12H22O12.2BrH.2Ca/c2*13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12;;;;/h2*3-10,12-20H,1-2H2,(H,21,22);2*1H;;/q;;;;2*+2/p-4/t2*3-,4-,5+,6+,7-,8-,9-,10-,12+;;;;/m11..../s1
InChIKey:
SPLCCDNCDMBUIX-FQBLWANUSA-J
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Cite this record
CBID:108252 http://www.chembase.cn/molecule-108252.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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dicalcium bis((2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoate) dibromide
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IUPAC Traditional name
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dicalcium(2+) bis((2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoate) dibromide
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Synonyms
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CALCIUM BROMOLACTOBIONATE
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CAS Number
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EC 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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3.2613704
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H Acceptors
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12
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H Donor
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8
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LogD (pH = 5.5)
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-7.400029
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LogD (pH = 7.4)
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-8.614589
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Log P
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-5.18058
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Molar Refractivity
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81.5214 cm3
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Polarizability
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29.511639 Å3
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Polar Surface Area
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220.43 Å2
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Rotatable Bonds
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16
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent