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A17

CAT: 0013-GTR19233831-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19233831-01Size:25 mg
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Description
A17 is a bile acid analog used in NASH research for its anti-inflammatory and anti-steatotic properties. It reduces fatty acid uptake via Cd36 suppression and promotes fatty acid oxidation through AMPKα activation, as demonstrated in in vitro and in vivo studies of metabolic liver disease.
CAS Number
2568186-47-8
Field of Research
Epigenetics & Chromatin, Immunology & Inflammation, Signal Transduction
Smiles
O (C=O) [C@@H]1[C@@]2 ([C@@] ([C@]3 (C) [C@] (C1) (C[C@H] (OC=O) CC3) [H]) (CC[C@@]4 (C) [C@]2 (CC[C@@]4 ([C@@H] (CCC (N[C@@H] (C (C) C) CO) =O) C) [H]) [H]) [H]) [H]
Molecular Formula
C31H51NO6
Molecular Weight
533.74
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 171714386
CAS Number2568186-47-8
PubChem CID171714386
IUPAC Name[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-formyloxy-17-[(2R)-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
Molecular FormulaC31H51NO6
Molecular Weight533.7
XLogP6.6
Topological Polar Surface Area102
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count38
Formal Charge0
Complexity848
SMILES
C[C@H](CCC(=O)N[C@H](CO)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)OC=O)C)OC=O)C
InChI
InChI=1S/C31H51NO6/c1-19(2)26(16-33)32-28(36)9-6-20(3)23-7-8-24-29-25(11-13-31(23,24)5)30(4)12-10-22(37-17-34)14-21(30)15-27(29)38-18-35/h17-27,29,33H,6-16H2,1-5H3,(H,32,36)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1
InChIKey
RURKBKWBYCPAPK-WMDVUDLISA-N
Chemical Structure
2D Structure
2D structure of CID 171714386
CAS: 2568186-47-8
CID: 171714386
Formula: C31H51NO6
MW: 533.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight533.7
XLogP36.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass533.37163835
Monoisotopic Mass533.37163835
Topological Polar Surface Area102 Ų
Heavy Atom Count38
Formal Charge0
Complexity848
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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