8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-(3-methylbut-2-enyl)-1-azacyclohexadec-13-ene-2,6-dione

C32H46N2O4S — CID 57204922

About 8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-(3-methylbut-2-enyl)-1-azacyclohexadec-13-ene-2,6-dione

8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-(3-methylbut-2-enyl)-1-azacyclohexadec-13-ene-2,6-dione (PubChem CID 57204922) has the molecular formula C32H46N2O4S and a molecular weight of 554.80 g/mol. Its IUPAC name is 8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-(3-methylbut-2-enyl)-1-azacyclohexadec-13-ene-2,6-dione.

Molecular Properties

• Compound Name: 8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-(3-methylbut-2-enyl)-1-azacyclohexadec-13-ene-2,6-dione
• PubChem CID: 57204922
• Molecular Formula: C32H46N2O4S
• Molecular Weight: 554.80 g/mol
• Exact Mass: 554.32
• IUPAC Name: 8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-(3-methylbut-2-enyl)-1-azacyclohexadec-13-ene-2,6-dione
• SMILES: CC(C)=CCC1C(=O)C(C)(C)CCC(=O)NC(c2ccc3sc(C)nc3c2)CC=C(C)CCCC(C)C1(O)O
• InChI: InChI=1S/C32H46N2O4S/c1-20(2)11-14-25-30(36)31(6,7)18-17-29(35)34-26(24-13-16-28-27(19-24)33-23(5)39-28)15-12-21(3)9-8-10-22(4)32(25,37)38/h11-13,16,19,22,25-26,37-38H,8-10,14-15,17-18H2,1-7H3,(H,34,35)
• InChIKey: AEBBHOQPAOSCCF-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 99.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.80
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-(3-methylbut-2-enyl)-1-azacyclohexadec-13-ene-2,6-dione?

The IUPAC name of 8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-(3-methylbut-2-enyl)-1-azacyclohexadec-13-ene-2,6-dione (CID 57204922) is 8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-(3-methylbut-2-enyl)-1-azacyclohexadec-13-ene-2,6-dione.

What is the SMILES notation for 8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-(3-methylbut-2-enyl)-1-azacyclohexadec-13-ene-2,6-dione?

The canonical SMILES for 8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-(3-methylbut-2-enyl)-1-azacyclohexadec-13-ene-2,6-dione is CC(C)=CCC1C(=O)C(C)(C)CCC(=O)NC(c2ccc3sc(C)nc3c2)CC=C(C)CCCC(C)C1(O)O.

What is the InChIKey of 8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-(3-methylbut-2-enyl)-1-azacyclohexadec-13-ene-2,6-dione?

The InChIKey is AEBBHOQPAOSCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O4S/c1-20(2)11-14-25-30(36)31(6,7)18-17-29(35)34-26(24-13-16-28-27(19-24)33-23(5)39-28)15-12-21(3)9-8-10-22(4)32(25,37)38/h11-13,16,19,22,25-26,37-38H,8-10,14-15,17-18H2,1-7H3,(H,34,35).

What are the key properties of 8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-(3-methylbut-2-enyl)-1-azacyclohexadec-13-ene-2,6-dione?

8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-(3-methylbut-2-enyl)-1-azacyclohexadec-13-ene-2,6-dione has a molecular weight of 554.80 g/mol, XLogP of 6.95, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-(3-methylbut-2-enyl)-1-azacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 57204922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).