Carboxyatractyloside dipotassium

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C31H44O18S2.2K
Molecular Weight	846.997
Optical Activity	UNSPECIFIED
Defined Stereocenters	12 / 12
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of Carboxyatractyloside dipotassium

Structure Search

SMILES

[K+].[K+].CC(C)CC(=O)O[C@H]1[C@H](O[C@H]2C[C@@]3(C)[C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]3C(C2)(C(O)=O)C(O)=O)[C@@H](O)C5=C)O[C@H](CO)[C@@H](OS([O-])(=O)=O)[C@@H]1OS([O-])(=O)=O

InChI

InChIKey=FPJGZZYAZUKPAD-WWJHHVHBSA-L

InChI=1S/C31H46O18S2.2K/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38;;/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26-,29+,30-;;/m1../s1

HIDE SMILES / InChI

Approval Year

Name

Type

Language

Carboxyatractyloside dipotassium

Common Name

English

Dipotassium carboxyatractyloside

Preferred Name

English

(2S,4aS,6aR,7S,9R,11aS,11bS)-7-Hydroxy-2-(((2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-((3-methylbutanoyl)oxy)-4,5-bis(sulfooxy)tetrahydro-2H-pyran-2-yl)oxy)-11b-methyl-8-methylenedodecahydro-6a,9-methanocyclohepta[a]naphthalene-4,4(4aH)-dicarboxylic acid dipot

Systematic Name

English

Kaur-16-ene-18,19-dioic acid, 15-hydroxy-2-[[2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-?-D-glucopyranosyl]oxy]-, dipotassium salt, (2?,15?)-

Systematic Name

English

Potassium carboxyatractyloside

Common Name

English

Code System Code Type Description

CAS

35988-26-2