Atractylocide potassium salt

C30H44K2O16S2CAS 102130-43-8802.98 g/mol

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AcetalAlcoholAlkeneCarboxylic acidEsterEther

Properties

Molecular formula
C30H44K2O16S2
Molar mass
802.98 g/mol
Exact mass
802.1345 Da
logP
0.91Crippen estimate
Polar surface area
249.7 Ų
H-bond donors / acceptors
5 / 13
Rotatable bonds
11
Stereocentres
S, R, R, R, R, R, R, R, R, R, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
102130-43-8
SMILES
C=C1[C@H](O)[C@@]23CC[C@@H]4C(C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](OS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@H]5OC(=O)CC(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3.[K+].[K+]
InChIKey
IUCNQFHEWLYECJ-LNCQVOIYSA-L
InChI
InChI=1S/C30H46O16S2.2K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2/t16-,17-,18?,19-,20-,21+,23-,24+,25-,26+,28-,29-,30-;;/m1../s1

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Names and synonyms

2 names
  • 19-Norkaur-16-en-18-oic acid, 15-hydroxy-2-[[2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-β-D-glucopyranosyl]oxy]-, potassium salt (1:2), (2β,15α)-
  • 19-Norkaur-16-en-18-oic acid, 15-hydroxy-2-[[2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-β-D-glucopyranosyl]oxy]-, dipotassium salt, (2β,15α)-

Work with Atractylocide potassium salt

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Gummiferin77228-71-864 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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