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T4 (Levothyroxine)

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CID

5819
CAS

51-48-9
InChI

InChI=1S/C15H11I4NO4/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
InChIKey

XUIIKFGFIJCVMT-LBPRGKRZSA-N
Isomeric SMILES

C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N
Canonical SMILES

C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N
IUPAC Name

(2S)-2-amino-3-[4-(4-hydroxy-3, 5-diiodophenoxy)-3, 5-diiodophenyl]propanoic acid
Molecular Formula

C15H11I4NO4
Molecular Weight

776.87
Monoisotopic Mass

776.6867
Polar Area

92.8
Complexity

420
XLogP

2.4
Heavy Atom Count

24
Hydrogen Bond Donor Count

3
Hydrogen Bond Acceptor Count

5
Rotatable Bond Count

5
Physical Appearance

Clear Liquid
Stability

Room Temperature

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