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BAR501

CAT: 0931-T4083-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T4083-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1632118-69-4
Target
GPCR19
Related Pathways
GPCR/G Protein
Purity
0.9968
Bioactivity
BAR501 is an effective and specific GPBAR1 agonist (EC50: 1 μM) .
Smiles
CC[C@@H]1[C@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCO)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Molecular Formula
C26H46O3
Molecular Weight
406.64
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(3R,5S,6S,7S,8S,9S,10S,13R,14S,17R)-6-ethyl-17-((R)-5-hydroxypentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CAS Number1632118-69-4
PubChem CID101886302
IUPAC Name(3R,5S,6S,7S,8S,9S,10S,13R,14S,17R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
Molecular FormulaC26H46O3
Molecular Weight406.6
XLogP5.9
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity578
SMILES
CC[C@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@H]1O)CC[C@@H]4[C@H](C)CCCO)C)C)O
InChI
InChI=1S/C26H46O3/c1-5-18-22-15-17(28)10-12-26(22,4)21-11-13-25(3)19(16(2)7-6-14-27)8-9-20(25)23(21)24(18)29/h16-24,27-29H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21+,22+,23+,24+,25-,26-/m1/s1
InChIKey
DQBAHTQWQZRMFH-CRPAWOMZSA-N
Chemical Structure
2D Structure
2D structure of (3R,5S,6S,7S,8S,9S,10S,13R,14S,17R)-6-ethyl-17-((R)-5-hydroxypentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CAS: 1632118-69-4
CID: 101886302
Formula: C26H46O3
MW: 406.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.6
XLogP35.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass406.34469533
Monoisotopic Mass406.34469533
Topological Polar Surface Area60.7 Ų
Heavy Atom Count29
Formal Charge0
Complexity578
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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CatalogName
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