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Synopsis

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Chemistry

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Also known as: Ft-0656156

Molecular Formula

C₂₄H₄₂Br₂Ca₂O₂₄

Molecular Weight

954.5 g/mol

InChI Key

SPLCCDNCDMBUIX-UHFFFAOYSA-J

1 2D Structure

Calcium Bromolactobionate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

dicalcium;2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate;dibromide

2.1.2 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

2.1.3 InChI Key

SPLCCDNCDMBUIX-UHFFFAOYSA-J

2.1.4 Canonical SMILES

C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)[O-])O)O)O)O)O)O.C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)[O-])O)O)O)O)O)O.[Ca+2].[Ca+2].[Br-].[Br-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Ft-0656156

2.3 Create Date

2009-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₄₂Br₂Ca₂O₂₄
Molecular Weight	954.5 g/mol
Hydrogen Bond Donor Count	16
Hydrogen Bond Acceptor Count	26
Rotatable Bond Count	14
Exact Mass	953.96641 g/mol
Monoisotopic Mass	951.96846 g/mol
Topological Polar Surface Area	441 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	400
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	18
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	6