| CAS Number | 1259389-38-2 |
| Catalog Number | AG009C90 |
| Chemical Name | AMG 837 (calcium hydrate) |
| IUPAC Name | calcium;(3R)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-ynoate;hydrate |
| InChI | InChI=1S/2C26H21F3O3.Ca.H2O/c2*1-2-4-21(16-25(30)31)20-9-13-24(14-10-20)32-17-18-5-3-6-22(15-18)19-7-11-23(12-8-19)26(27,28)29;;/h2*3,5-15,21H,16-17H2,1H3,(H,30,31);;1H2/q;;+2;/p-2/t2*21-;;/m11../s1 |
| InChI Key | QDINKBCSIAWNMP-XQCCWYRPSA-L |
| MDL Number | MFCD28167803 |
| Molecular Formula | C27H26F3O4 |
| Molecular Weight | 471.4881 |
| SMILES | C(C1=CC=CC(C2C=CC(C(F)(F)F)=CC=2)=C1)OC1C=CC([C@@H](C#CC)CC(=O)[O-])=CC=1.C.O |
| Synonyms | AMG-837 Calcium Hydrate,
1259389-38-2,
|
| Complexity | 655 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 4 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 932.246g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 66 |
| Hydrogen Bond Acceptor Count | 13 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 932.969g/mol |
| Monoisotopic Mass | 932.246g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 99.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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