CAS 33659-28-8|CALCIUM BROMOLACTOBIONATE|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|dicalcium bis(...

General Information

Structure

Molecular Formula

C₂₄H₄₂Br₂Ca₂O₂₄

Molecular Mass

954.53988

Exact Mass

951.96845818

Charge

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

Canonic 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-]

Isomeric 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-]

Calculated Properties

JChem

Acid pKa

3.2613704

H Acceptors

H Donor

LogD (pH = 5.5)

-7.400029

LogD (pH = 7.4)

-8.614589

Log P

-5.18058