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33659-28-8 molecular structure
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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

ChemBase ID: 108252
Molecular Formular: C24H42Br2Ca2O24
Molecular Mass: 954.53988
Monoisotopic Mass: 951.96845818
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

Cite this record

CBID:108252 http://www.chembase.cn/molecule-108252.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
CALCIUM BROMOLACTOBIONATE
CAS Number
33659-28-8
EC Number
251-616-3
PubChem SID
162094104
PubChem CID
93165

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05206693 external link Add to cart Please log in.
Data Source Data ID
PubChem 93165 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2613704  H Acceptors 12 
H Donor LogD (pH = 5.5) -7.400029 
LogD (pH = 7.4) -8.614589  Log P -5.18058 
Molar Refractivity 81.5214 cm3 Polarizability 29.511639 Å3
Polar Surface Area 220.43 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05206693 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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