(4S,7R,8S,13R,14R)-4,8,13-trihydroxy-14-iodo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione

C26H40INO6S — CID 123443603

About (4S,7R,8S,13R,14R)-4,8,13-trihydroxy-14-iodo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione

(4S,7R,8S,13R,14R)-4,8,13-trihydroxy-14-iodo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione (PubChem CID 123443603) has the molecular formula C26H40INO6S and a molecular weight of 621.58 g/mol. Its IUPAC name is (4S,7R,8S,13R,14R)-4,8,13-trihydroxy-14-iodo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione.

Molecular Properties

• Compound Name: (4S,7R,8S,13R,14R)-4,8,13-trihydroxy-14-iodo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione
• PubChem CID: 123443603
• Molecular Formula: C26H40INO6S
• Molecular Weight: 621.58 g/mol
• Exact Mass: 621.16
• IUPAC Name: (4S,7R,8S,13R,14R)-4,8,13-trihydroxy-14-iodo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione
• SMILES: CC(=Cc1csc(C)n1)C1C[C@@H](I)[C@H](O)CCCC(C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
• InChI: InChI=1S/C26H40INO6S/c1-14-8-7-9-20(29)19(27)11-21(15(2)10-18-13-35-17(4)28-18)34-23(31)12-22(30)26(5,6)25(33)16(3)24(14)32/h10,13-14,16,19-22,24,29-30,32H,7-9,11-12H2,1-6H3/t14?,16-,19-,20-,21?,22+,24+/m1/s1
• InChIKey: IFXQCDPGBAKRLI-OZIUKVSHSA-N
• XLogP: 4.48
• TPSA: 116.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.58
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,13R,14R)-4,8,13-trihydroxy-14-iodo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione?

The IUPAC name of (4S,7R,8S,13R,14R)-4,8,13-trihydroxy-14-iodo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione (CID 123443603) is (4S,7R,8S,13R,14R)-4,8,13-trihydroxy-14-iodo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione.

What is the SMILES notation for (4S,7R,8S,13R,14R)-4,8,13-trihydroxy-14-iodo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione?

The canonical SMILES for (4S,7R,8S,13R,14R)-4,8,13-trihydroxy-14-iodo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione is CC(=Cc1csc(C)n1)C1C[C@@H](I)[C@H](O)CCCC(C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.

What is the InChIKey of (4S,7R,8S,13R,14R)-4,8,13-trihydroxy-14-iodo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione?

The InChIKey is IFXQCDPGBAKRLI-OZIUKVSHSA-N. The full InChI is InChI=1S/C26H40INO6S/c1-14-8-7-9-20(29)19(27)11-21(15(2)10-18-13-35-17(4)28-18)34-23(31)12-22(30)26(5,6)25(33)16(3)24(14)32/h10,13-14,16,19-22,24,29-30,32H,7-9,11-12H2,1-6H3/t14?,16-,19-,20-,21?,22+,24+/m1/s1.

What are the key properties of (4S,7R,8S,13R,14R)-4,8,13-trihydroxy-14-iodo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione?

(4S,7R,8S,13R,14R)-4,8,13-trihydroxy-14-iodo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione has a molecular weight of 621.58 g/mol, XLogP of 4.48, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,13R,14R)-4,8,13-trihydroxy-14-iodo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione is sourced from PubChem (CID 123443603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).