(R*,R*)-5,5-BIS(?-D-GLUCOPYRANOSYLOXY)-9,9,10,10-TETRAHYDRO-4,4-DIHYDROXY-10,10-DIOXO[9,9-BIANTHRACENE]-2,2-DICARBOXYLIC ACID, CALCIUM SALT

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key IPQVTOJGNYVQEO-LALZNDFESA-N
Smiles [Ca++].OC[C@H]1O[C@@H](Oc2cccc3[C@@H](C4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c7c(O)cc(cc47)C([O-])=O)c8cc(cc(O)c8C(=O)c23)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
InChI
InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26?,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H38O20
Molecular Weight 862.2
AlogP -1.1
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 9.0
Polar Surface Area 347.96
Heavy Atoms 62.0

Cross References

Resources Reference
CAS NUMBER 52730-36-6
NORMAN SUSDAT
CONTENTS