TRISODIUM GLYCYRRHIZATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII 5VWB9ZP8JV

Structure

InChI Key BLKGRRRHOTWIRC-XODRHEQBSA-N
Smiles [Na].[Na].[Na].CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O)O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7C[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O)C(O)=O;[Na].[Na].CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O)O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7C[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O)C(O)=O
InChI
InChI=1S/C43H64O15/c1-38(2)24-8-11-43(7)33(22(44)17-20-21-18-40(4,37(54)55)13-12-39(21,3)14-15-42(20,43)6)41(24,5)10-9-25(38)57-36-32(30(49)29(48)31(58-36)35(52)53)56-23-16-19(34(50)51)26(45)28(47)27(23)46/h17,19,21,23-33,36,45-49H,8-16,18H2,1-7H3,(H,50,51)(H,52,53)(H,54,55)/t19-,21-,23+,24-,25-,26+,27-,28-,29-,30-,31-,32+,33+,36-,39+,40-,41-,42+,43+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H64O15
Molecular Weight 820.42
AlogP 2.91
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 7.0
Polar Surface Area 257.81
Heavy Atoms 58.0

Cross References

Resources Reference
CAS NUMBER 71277-78-6
NORMAN SUSDAT
FDA SRS 5VWB9ZP8JV
CONTENTS