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Chemistry

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Also known as:
Molecular Formula
C42H60Na2O16
Molecular Weight
866.9  g/mol
InChI Key
KPQJOKRSYYJJEL-VLQRKCJKSA-L

Disodium Glycyrrhizinate
1 2D Structure

Disodium Glycyrrhizinate

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
disodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
2.1.2 InChI
InChI=1S/C42H62O16.2Na/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);;/q;2*+1/p-2/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;;/m0../s1
2.1.3 InChI Key
KPQJOKRSYYJJEL-VLQRKCJKSA-L
2.1.4 Canonical SMILES
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)[O-])O)O)OC5C(C(C(C(O5)C(=O)[O-])O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.[Na+].[Na+]
2.1.5 Isomeric SMILES
C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)[O-])O)O)O)C)(C)C(=O)O.[Na+].[Na+]
2.2 Create Date
2008-07-09
3 Chemical and Physical Properties
Molecular Weight 866.9 g/mol
Molecular Formula C42H60Na2O16
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count5
Exact Mass866.36767439 g/mol
Monoisotopic Mass866.36767439 g/mol
Topological Polar Surface Area273 Ų
Heavy Atom Count60
Formal Charge0
Complexity1720
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3

API Reference Price

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29-Dec-2022
06-Dec-2023
KGS
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