3'-[(2S)-2-acetamido-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid

C38H23I4NO11 — CID 88717053

IUPAC3'-[(2S)-2-acetamido-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid
SMILESCC(=O)N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)Oc1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2c(C(=O)O)cccc21
InChIInChI=1S/C38H23I4NO11/c1-16(44)43-29(11-17-9-27(41)34(28(42)10-17)51-20-13-25(39)33(46)26(40)14-20)36(49)52-19-6-8-23-31(15-19)53-30-12-18(45)5-7-22(30)38(23)24-4-2-3-21(35(47)48)32(24)37(50)54-38/h2-10,12-15,29,45-46H,11H2,1H3,(H,43,44)(H,47,48)/t29-,38?/m0/s1
InChIKeyXTUNAEZCXQPNHX-SYOBGBQASA-N
MW1177.21 g/mol
LogP8.23
Rot. Bonds8

About 3'-[(2S)-2-acetamido-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid

3'-[(2S)-2-acetamido-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid (PubChem CID 88717053) has the molecular formula C38H23I4NO11 and a molecular weight of 1177.21 g/mol. Its IUPAC name is 3'-[(2S)-2-acetamido-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid.

Molecular Properties

Compound Name3'-[(2S)-2-acetamido-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid
PubChem CID88717053
Molecular FormulaC38H23I4NO11
Molecular Weight1177.21 g/mol
Exact Mass1176.75
IUPAC Name3'-[(2S)-2-acetamido-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid
SMILESCC(=O)N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)Oc1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2c(C(=O)O)cccc21
InChIInChI=1S/C38H23I4NO11/c1-16(44)43-29(11-17-9-27(41)34(28(42)10-17)51-20-13-25(39)33(46)26(40)14-20)36(49)52-19-6-8-23-31(15-19)53-30-12-18(45)5-7-22(30)38(23)24-4-2-3-21(35(47)48)32(24)37(50)54-38/h2-10,12-15,29,45-46H,11H2,1H3,(H,43,44)(H,47,48)/t29-,38?/m0/s1
InChIKeyXTUNAEZCXQPNHX-SYOBGBQASA-N
XLogP8.23
TPSA177.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.21
LogP ≤ 58.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3'-[(2S)-2-acetamido-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid?
The IUPAC name of 3'-[(2S)-2-acetamido-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid (CID 88717053) is 3'-[(2S)-2-acetamido-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid.
What is the SMILES notation for 3'-[(2S)-2-acetamido-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid?
The canonical SMILES for 3'-[(2S)-2-acetamido-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid is CC(=O)N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)Oc1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2c(C(=O)O)cccc21.
What is the InChIKey of 3'-[(2S)-2-acetamido-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid?
The InChIKey is XTUNAEZCXQPNHX-SYOBGBQASA-N. The full InChI is InChI=1S/C38H23I4NO11/c1-16(44)43-29(11-17-9-27(41)34(28(42)10-17)51-20-13-25(39)33(46)26(40)14-20)36(49)52-19-6-8-23-31(15-19)53-30-12-18(45)5-7-22(30)38(23)24-4-2-3-21(35(47)48)32(24)37(50)54-38/h2-10,12-15,29,45-46H,11H2,1H3,(H,43,44)(H,47,48)/t29-,38?/m0/s1.
What are the key properties of 3'-[(2S)-2-acetamido-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid?
3'-[(2S)-2-acetamido-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid has a molecular weight of 1177.21 g/mol, XLogP of 8.23, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[(2S)-2-acetamido-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid is sourced from PubChem (CID 88717053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).