(7R,8S,13Z,16S)-8-hydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

C26H39NO4S — CID 163432154

About (7R,8S,13Z,16S)-8-hydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

(7R,8S,13Z,16S)-8-hydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 163432154) has the molecular formula C26H39NO4S and a molecular weight of 461.67 g/mol. Its IUPAC name is (7R,8S,13Z,16S)-8-hydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

• Compound Name: (7R,8S,13Z,16S)-8-hydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
• PubChem CID: 163432154
• Molecular Formula: C26H39NO4S
• Molecular Weight: 461.67 g/mol
• Exact Mass: 461.26
• IUPAC Name: (7R,8S,13Z,16S)-8-hydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
• SMILES: C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)CCC(C)C(=O)[C@H](C)[C@@H](O)C(C)CCC1
• InChI: InChI=1S/C26H39NO4S/c1-16-8-7-9-17(2)25(29)20(5)26(30)18(3)11-13-24(28)31-23(12-10-16)19(4)14-22-15-32-21(6)27-22/h10,14-15,17-18,20,23,25,29H,7-9,11-13H2,1-6H3/b16-10-,19-14+/t17?,18?,20-,23+,25+/m1/s1
• InChIKey: ARKUVRVVLKQVIR-DKHVRTNLSA-N
• XLogP: 5.91
• TPSA: 76.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.67
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R,8S,13Z,16S)-8-hydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?

The IUPAC name of (7R,8S,13Z,16S)-8-hydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (CID 163432154) is (7R,8S,13Z,16S)-8-hydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione.

What is the SMILES notation for (7R,8S,13Z,16S)-8-hydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?

The canonical SMILES for (7R,8S,13Z,16S)-8-hydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione is C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)CCC(C)C(=O)[C@H](C)[C@@H](O)C(C)CCC1.

What is the InChIKey of (7R,8S,13Z,16S)-8-hydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?

The InChIKey is ARKUVRVVLKQVIR-DKHVRTNLSA-N. The full InChI is InChI=1S/C26H39NO4S/c1-16-8-7-9-17(2)25(29)20(5)26(30)18(3)11-13-24(28)31-23(12-10-16)19(4)14-22-15-32-21(6)27-22/h10,14-15,17-18,20,23,25,29H,7-9,11-13H2,1-6H3/b16-10-,19-14+/t17?,18?,20-,23+,25+/m1/s1.

What are the key properties of (7R,8S,13Z,16S)-8-hydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?

(7R,8S,13Z,16S)-8-hydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 461.67 g/mol, XLogP of 5.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,8S,13Z,16S)-8-hydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 163432154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).