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INT-767

CAT: 0931-T11661-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T11661-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1000403-03-1
Target
FXR, Autophagy, GPCR19
Related Pathways
Autophagy, GPCR/G Protein, Metabolism
Purity
0.98
Bioactivity
INT-767 is a potent farnesoid X receptor (FXR) /TGR5 dual agonist that prevents NASH and promotes visceral adipose brown lipogenesis and mitochondrial function for the study of non-alcoholic steatohepatitis.
Smiles
O[C@H]1[C@]2([H])[C@@](CC[C@]3([C@@]2([H])CC[C@]3([H])[C@H](C)CCOS(=O)([O-])=O)C)([H])[C@@]4([C@](C[C@@H](CC4)O)([H])[C@H]1CC)C.[Na+]
Molecular Formula
C25H43NaO6S
Molecular Weight
494.66
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

sodium;[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] sulfate
CAS Number1000403-03-1
PubChem CID23712772
IUPAC Namesodium [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] sulfate
Molecular FormulaC25H43NaO6S
Molecular Weight494.7
Topological Polar Surface Area115
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity786
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)CCOS(=O)(=O)[O-])C)C)O.[Na+]
InChI
InChI=1S/C25H44O6S.Na/c1-5-17-21-14-16(26)8-11-25(21,4)20-9-12-24(3)18(6-7-19(24)22(20)23(17)27)15(2)10-13-31-32(28,29)30;/h15-23,26-27H,5-14H2,1-4H3,(H,28,29,30);/q;+1/p-1/t15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25-;/m1./s1
InChIKey
TXIWHUPIUUZFFK-PMWRKVJASA-M
Chemical Structure
2D Structure
2D structure of sodium;[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] sulfate
CAS: 1000403-03-1
CID: 23712772
Formula: C25H43NaO6S
MW: 494.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight494.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass494.26780454
Monoisotopic Mass494.26780454
Topological Polar Surface Area115 Ų
Heavy Atom Count33
Formal Charge0
Complexity786
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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