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+].[H][C@@]5(O[C@H]1C[C@@]2(C)[C@]3([H])CC[C@@H]4C[C@@]3(CC[C@]2([H])C(C1)(C(O)=O)C(O)=O)[C@@H](O)C4=C)O[C@H](CO)[C@@H](OS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@H]5OC(=O)CC(C)C

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

Molecular Formula	C31H44O18S2
Molecular Weight	768.8
Charge	-2
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	12 / 12
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	K
Molecular Weight	39.0983
Charge	1
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 19:34:37 GMT 2023` Edited by `admin` on `Sat Dec 16 19:34:37 GMT 2023`
Record UNII	PH9ATM6F5U
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

Carboxyatractyloside dipotassium

Common 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-β-D-glucopyranosyl]oxy]-, dipotassium salt, (2β,15α)-

Systematic Name

English

Potassium carboxyatractyloside

Common Name

English

Dipotassium carboxyatractyloside

Common Name

English

Code System Code Type Description

CAS

35988-26-2