(4S,7R,8S,9S,11E,16S)-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-11-ene-2,6-dione

C26H39NO6S — CID 58594619

About (4S,7R,8S,9S,11E,16S)-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-11-ene-2,6-dione

(4S,7R,8S,9S,11E,16S)-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-11-ene-2,6-dione (PubChem CID 58594619) has the molecular formula C26H39NO6S and a molecular weight of 493.67 g/mol. Its IUPAC name is (4S,7R,8S,9S,11E,16S)-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-11-ene-2,6-dione.

Molecular Properties

• Compound Name: (4S,7R,8S,9S,11E,16S)-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-11-ene-2,6-dione
• PubChem CID: 58594619
• Molecular Formula: C26H39NO6S
• Molecular Weight: 493.67 g/mol
• Exact Mass: 493.25
• IUPAC Name: (4S,7R,8S,9S,11E,16S)-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-11-ene-2,6-dione
• SMILES: C/C(=C\c1csc(C)n1)[C@@H]1CC(O)C/C=C/C[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
• InChI: InChI=1S/C26H39NO6S/c1-15-9-7-8-10-20(28)12-21(16(2)11-19-14-34-18(4)27-19)33-23(30)13-22(29)26(5,6)25(32)17(3)24(15)31/h7-8,11,14-15,17,20-22,24,28-29,31H,9-10,12-13H2,1-6H3/b8-7+,16-11+/t15-,17+,20?,21-,22-,24-/m0/s1
• InChIKey: UTVCHKPZBPKNBL-YAHJNECESA-N
• XLogP: 3.85
• TPSA: 116.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.67
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,11E,16S)-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-11-ene-2,6-dione?

The IUPAC name of (4S,7R,8S,9S,11E,16S)-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-11-ene-2,6-dione (CID 58594619) is (4S,7R,8S,9S,11E,16S)-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-11-ene-2,6-dione.

What is the SMILES notation for (4S,7R,8S,9S,11E,16S)-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-11-ene-2,6-dione?

The canonical SMILES for (4S,7R,8S,9S,11E,16S)-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-11-ene-2,6-dione is C/C(=C\c1csc(C)n1)[C@@H]1CC(O)C/C=C/C[C@H](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,9S,11E,16S)-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-11-ene-2,6-dione?

The InChIKey is UTVCHKPZBPKNBL-YAHJNECESA-N. The full InChI is InChI=1S/C26H39NO6S/c1-15-9-7-8-10-20(28)12-21(16(2)11-19-14-34-18(4)27-19)33-23(30)13-22(29)26(5,6)25(32)17(3)24(15)31/h7-8,11,14-15,17,20-22,24,28-29,31H,9-10,12-13H2,1-6H3/b8-7+,16-11+/t15-,17+,20?,21-,22-,24-/m0/s1.

What are the key properties of (4S,7R,8S,9S,11E,16S)-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-11-ene-2,6-dione?

(4S,7R,8S,9S,11E,16S)-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-11-ene-2,6-dione has a molecular weight of 493.67 g/mol, XLogP of 3.85, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9S,11E,16S)-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-11-ene-2,6-dione is sourced from PubChem (CID 58594619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).