| CAS Number | 76353-71-4 |
| Catalog Number | AG00G4ZX(AGN-PC-0OHT1Y) |
| Chemical Name | Thyroxine Ethyl Ester |
| IUPAC Name | ethyl (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate |
| InChI | InChI=1S/C17H15I4NO4/c1-2-25-17(24)14(22)5-8-3-12(20)16(13(21)4-8)26-9-6-10(18)15(23)11(19)7-9/h3-4,6-7,14,23H,2,5,22H2,1H3/t14-/m0/s1 |
| InChI Key | LSSGNEFHGVQOPA-AWEZNQCLSA-N |
| MDL Number | MFCD28989039 |
| Molecular Formula | C17H15I4NO4 |
| Molecular Weight | 804.9232 |
| SMILES | CCOC(=O)[C@@H](N)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1 |
| Synonyms | Thyroxine Ethyl Ester,
76353-71-4,
L-Thyroxine Ethyl Ester,
SCHEMBL9746882,
DTXSID20708672,
ZINC94313243,
FT-0675211,
Ethyl O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosinate,
O-(4-Hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine Ethyl Ester,
L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-, ethyl ester,
|
| Complexity | 448 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 804.718g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 804.928g/mol |
| Monoisotopic Mass | 804.718g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 81.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number