CAS 110638-68-1|4-O-β-D-吡喃半乳糖基-D-葡萄糖酸半钙盐一水合物|Calcium lactobionate monohydrate|hydrate {[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)...

General Information

Structure

Molecular Formula

C₂₄H₄₄CaO₂₅

Molecular Mass

772.66916

Exact Mass

772.17975789

Charge

InChI

InChI=1S/2C12H22O12.Ca.H2O/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);;1H2/q;;+2;/p-2/t2*3-,4-,5+,6+,7-,8-,9-,10-,12+;;/m11../s1

InChIKey

LIUNXXYNUIALAY-BSLBODANSA-L

Canonic Smiles

OC[C@H]([C@H]([C@@H]([C@H](C(=O)O[Ca]OC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O.O

Isomeric Smiles

C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O[Ca]OC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O.O

Calculated Properties

JChem

Acid pKa

11.284549

H Acceptors

H Donor

LogD (pH = 5.5)

-11.6892

LogD (pH = 7.4)

-11.689257

Log P

-11.6892

Molar Refractivity

139.5134

Polarizability

61.747684

Polar Surface Area

413.2

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

Calcium lactobionate monohydrate4-O-β-D-吡喃半乳糖基-D-葡萄糖酸半钙盐一水合物乳糖醛酸钙一水合物

IUPAC name

hydrate {[(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}hexanoyl]oxy}calcio (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

IUPAC Traditional name

Names and Identifiers

Registration numbers

PubChem SID

EC Number

MDL Number

CAS Number

PubChem CID