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Atractyloside Dipotassium Salt

CAT: 0607-A8188-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-A8188-1Size:1 mg
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Description
AAT inhibitor
CAS Number
102130-43-8
Product Name Alternative
potassium (2R,3R,4R,5R,6S)-6-(((2aR,3R,5R,6aR,6bS,9R,11S,11aR)-3-carboxy-11-hydroxy-6a-methyl-10-methylenetetradecahydro-9,11a-methanocyclohepta[a]naphthalen-5-yl)oxy)-2-(hydroxymethyl)-5-((3-methylbutanoyl)oxy)tetrahydro-2H-pyran-3,4-diyl bis(sulfate)
Field of Research
Apoptosis Apoptosis Inducers
Purity
0.98
Form
A crystalline solid
Solubility
≥37.05 mg/mL in DMSO; ≥51 mg/mL in EtOH; ≥110.4 mg/mL in H2O
Smiles
CC(C)CC(=O)OC1C(C(C(OC1OC2CC(C3CCC45CC(CCC4C3(C2)C)C(=C)C5O)C(=O)O)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+]
Molecular Formula
C30H44K2O16S2
Molecular Weight
802.99
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Dipotassium;[(2S,3R,4R,5R,6R)-2-[[(1R,4R,5R,7R,9R,10S,13R,15S)-5-carboxy-15-hydroxy-9-methyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-5-sulfonatooxyoxan-4-yl] sulfate

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CAS Number102130-43-8
PubChem CID12299879
IUPAC Namedipotassium;[(2S,3R,4R,5R,6R)-2-[[(1R,4R,5R,7R,9R,10S,13R,15S)-5-carboxy-15-hydroxy-9-methyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-5-sulfonatooxyoxan-4-yl] sulfate
Molecular FormulaC30H44K2O16S2
Molecular Weight803.0
Topological Polar Surface Area272
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count16
Rotatable Bond Count10
Heavy Atom Count50
Formal Charge0
Complexity1440
SMILES
CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@@H](CC[C@H]4[C@@]3(C2)C)C(=C)[C@@H]5O)C(=O)O)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+]
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
InChIKey
IUCNQFHEWLYECJ-VCQILIGCSA-L
Chemical Structure
2D Structure
2D structure of Dipotassium;[(2S,3R,4R,5R,6R)-2-[[(1R,4R,5R,7R,9R,10S,13R,15S)-5-carboxy-15-hydroxy-9-methyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-5-sulfonatooxyoxan-4-yl] sulfate
CAS: 102130-43-8
CID: 12299879
Formula: C30H44K2O16S2
MW: 803.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight803.0
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count16
Rotatable Bond Count10
Exact Mass802.1344906
Monoisotopic Mass802.1344906
Topological Polar Surface Area272 Ų
Heavy Atom Count50
Formal Charge0
Complexity1440
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
441901-01Atractyloside Dipotassium Salt
A14951-50Atractyloside Dipotassium Salt 50mg
A14951-5Atractyloside Dipotassium Salt 5mg
A14951-1Atractyloside Dipotassium Salt 1mg
A14951-100Atractyloside Dipotassium Salt 100mg
A14951-25Atractyloside Dipotassium Salt 25mg
A14951-10Atractyloside Dipotassium Salt 10mg
A14951-10mM-DAtractyloside Dipotassium Salt 10mM * 1mL in DMSO
TBW00062Atractyloside potassium salt
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