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INT-767

CAT: 1410-M10005-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M10005-02Size:5 mg
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Description
INT-767 is a potent, selective, dual farnesoid X receptor (FXR) and TGR5 agonist with EC50 of 30 and 630 nM, respectively.
CAS Number
1000403-03-1
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
494.6601
Molecular Formula
C25H43NaO6S
Notes
Research use only, not for human use.
Receptor
FXR

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
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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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