(4S,7R,9S,13Z,16R)-4,6,8-trihydroxy-16-iodo-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-en-2-one

C24H38INO5S — CID 163693149

About (4S,7R,9S,13Z,16R)-4,6,8-trihydroxy-16-iodo-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-en-2-one

(4S,7R,9S,13Z,16R)-4,6,8-trihydroxy-16-iodo-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-en-2-one (PubChem CID 163693149) has the molecular formula C24H38INO5S and a molecular weight of 579.54 g/mol. Its IUPAC name is (4S,7R,9S,13Z,16R)-4,6,8-trihydroxy-16-iodo-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-en-2-one.

Molecular Properties

• Compound Name: (4S,7R,9S,13Z,16R)-4,6,8-trihydroxy-16-iodo-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-en-2-one
• PubChem CID: 163693149
• Molecular Formula: C24H38INO5S
• Molecular Weight: 579.54 g/mol
• Exact Mass: 579.15
• IUPAC Name: (4S,7R,9S,13Z,16R)-4,6,8-trihydroxy-16-iodo-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-en-2-one
• SMILES: C/C1=C/C[C@@](I)(c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(O)[C@H](C)C(O)[C@@H](C)CCC1
• InChI: InChI=1S/C24H38INO5S/c1-14-8-7-9-15(2)21(29)16(3)22(30)23(5,6)19(27)12-20(28)31-24(25,11-10-14)18-13-32-17(4)26-18/h10,13,15-16,19,21-22,27,29-30H,7-9,11-12H2,1-6H3/b14-10-/t15-,16+,19-,21?,22?,24-/m0/s1
• InChIKey: JURKXIPCBMXSQR-GHQMOOAKSA-N
• XLogP: 4.87
• TPSA: 99.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.54
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,7R,9S,13Z,16R)-4,6,8-trihydroxy-16-iodo-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-en-2-one?

The IUPAC name of (4S,7R,9S,13Z,16R)-4,6,8-trihydroxy-16-iodo-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-en-2-one (CID 163693149) is (4S,7R,9S,13Z,16R)-4,6,8-trihydroxy-16-iodo-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-en-2-one.

What is the SMILES notation for (4S,7R,9S,13Z,16R)-4,6,8-trihydroxy-16-iodo-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-en-2-one?

The canonical SMILES for (4S,7R,9S,13Z,16R)-4,6,8-trihydroxy-16-iodo-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-en-2-one is C/C1=C/C[C@@](I)(c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(O)[C@H](C)C(O)[C@@H](C)CCC1.

What is the InChIKey of (4S,7R,9S,13Z,16R)-4,6,8-trihydroxy-16-iodo-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-en-2-one?

The InChIKey is JURKXIPCBMXSQR-GHQMOOAKSA-N. The full InChI is InChI=1S/C24H38INO5S/c1-14-8-7-9-15(2)21(29)16(3)22(30)23(5,6)19(27)12-20(28)31-24(25,11-10-14)18-13-32-17(4)26-18/h10,13,15-16,19,21-22,27,29-30H,7-9,11-12H2,1-6H3/b14-10-/t15-,16+,19-,21?,22?,24-/m0/s1.

What are the key properties of (4S,7R,9S,13Z,16R)-4,6,8-trihydroxy-16-iodo-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-en-2-one?

(4S,7R,9S,13Z,16R)-4,6,8-trihydroxy-16-iodo-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-en-2-one has a molecular weight of 579.54 g/mol, XLogP of 4.87, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,9S,13Z,16R)-4,6,8-trihydroxy-16-iodo-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-en-2-one is sourced from PubChem (CID 163693149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).