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Molecule
Levothyroxine Sodium
CAS: 50809-32-0 · C15H11I4NNaO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50809-32-0
- Molecular Formula
- C15H11I4NNaO4
- Molecular Mass
- 799.86 g/mol
Identifiers
CAS Registry Number
50809-32-0
SMILES
N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O.[Na]
InChI Key
BRLSOHUOWVCKNI-YDALLXLXSA-N
InChI
InChI=1S/C15H11I4NO4.Na/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;/h1-2,4-5,12,21H,3,20H2,(H,22,23);/t12-;/m0./s1
Names and Synonyms
- Levothyroxine Sodium Synonym
- L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-, sodium salt (1:1) Synonym
- Thyroxine, monosodium salt, L- Synonym
- L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-, monosodium salt Synonym
- Dathroid Synonym
- Eltroxin Synonym
- Laevoxin Synonym
- Levoroxine Synonym
- Levothyroxine sodium Synonym
- Sodium levothyroxine Synonym
- Sodium thyroxin Synonym
- Sodium L-thyroxine Synonym
- Sodium thyroxine Synonym
- Thyroxine sodium Synonym
- L-Thyroxine sodium Synonym
- L-Thyroxine monosodium salt Synonym
- L-Thyroxine sodium salt Synonym
- Monosodium thyroxine Synonym
- Sodium thyroxinate Synonym
- Thyroxine sodium salt Synonym
- Euthyrox Synonym
- Letter Synonym
- Levaxin Synonym
- Synthroid sodium Synonym
- Thyroxevan Synonym
- Synthroid Synonym
- Oroxine Synonym
- Levothroid Synonym
- Thyradin S Synonym
- Eferox Synonym
- Elthyrone Synonym
- Eutirox Synonym
- Letrox Synonym
- Levo-T Synonym
- Berlthyrox Synonym
- Droxine Synonym
- Levothyrox Synonym
- Levotiroxina Synonym
- Levoxyl Synonym
- Synthrox Synonym
- T 4KP Synonym
- Thevier Synonym
- Throxinique Synonym
- Thyradin Synonym
- Thyrax Duotab Synonym
- Thyrex Synonym
- Thyro 4 Synonym
- Thyrosit Synonym
- Tiroidine Synonym
- Levotirox Synonym
- Elthyroxine Synonym
- NSC 259940 Synonym
- Puran T 4 Synonym
- L-Thyroxin Henning Synonym
- Leventa Synonym
- T4 Montpellier 100 Synonym
- Levolet Synonym
- Unithroid Synonym
- Novothyrox Synonym
- Tirosint Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 799.86 g/mol | CAS Common Chemistry |
| 799.8620000000001 g/mol | RDKit | |
| 799.862 g/mol | RDKit | |
| 800.87 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C(N)CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H11I4NO4.Na/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;/h1-2,4-5,12,21H,3,20H2,(H,22,23);/t12-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BRLSOHUOWVCKNI-YDALLXLXSA-N | CAS Common Chemistry |
| Name | Levothyroxine sodium | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.78000000000002 Ų | RDKit |
| 92.78 Ų | RDKit | |
| LogP | 4.176500000000001 | RDKit |
| 4.1765 | RDKit | |
| Molar Refractivity | 130.56 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 799.6764691120001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 799.86 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H11I4NNaO4.
