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

C28H43NO4S — CID 142191236

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

(3E,16S)-13-(methoxymethyl)-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-3-ene-2,6-dione (PubChem CID 142191236) has the molecular formula C28H43NO4S and a molecular weight of 489.72 g/mol. Its IUPAC name is (3E,16S)-13-(methoxymethyl)-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-3-ene-2,6-dione.

Molecular Properties

• Compound Name: (3E,16S)-13-(methoxymethyl)-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-3-ene-2,6-dione
• PubChem CID: 142191236
• Molecular Formula: C28H43NO4S
• Molecular Weight: 489.72 g/mol
• Exact Mass: 489.29
• IUPAC Name: (3E,16S)-13-(methoxymethyl)-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-3-ene-2,6-dione
• SMILES: COCC1CCCC(C)CC(C)C(=O)C(C)(C)/C=C/C(=O)O[C@H](/C(C)=C/c2csc(C)n2)CC1
• InChI: InChI=1S/C28H43NO4S/c1-19-9-8-10-23(17-32-7)11-12-25(20(2)16-24-18-34-22(4)29-24)33-26(30)13-14-28(5,6)27(31)21(3)15-19/h13-14,16,18-19,21,23,25H,8-12,15,17H2,1-7H3/b14-13+,20-16+/t19?,21?,23?,25-/m0/s1
• InChIKey: RUCCPAOCVROVRV-AAHQZLETSA-N
• XLogP: 6.81
• TPSA: 65.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.72
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3E,16S)-13-(methoxymethyl)-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-3-ene-2,6-dione (CID 142191236) is (3E,16S)-13-(methoxymethyl)-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-3-ene-2,6-dione.

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

The canonical SMILES for (3E,16S)-13-(methoxymethyl)-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-3-ene-2,6-dione is COCC1CCCC(C)CC(C)C(=O)C(C)(C)/C=C/C(=O)O[C@H](/C(C)=C/c2csc(C)n2)CC1.

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

The InChIKey is RUCCPAOCVROVRV-AAHQZLETSA-N. The full InChI is InChI=1S/C28H43NO4S/c1-19-9-8-10-23(17-32-7)11-12-25(20(2)16-24-18-34-22(4)29-24)33-26(30)13-14-28(5,6)27(31)21(3)15-19/h13-14,16,18-19,21,23,25H,8-12,15,17H2,1-7H3/b14-13+,20-16+/t19?,21?,23?,25-/m0/s1.

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

(3E,16S)-13-(methoxymethyl)-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-3-ene-2,6-dione has a molecular weight of 489.72 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,16S)-13-(methoxymethyl)-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-3-ene-2,6-dione is sourced from PubChem (CID 142191236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).