(4S,7R,8S,9S,13E)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione

C32H54N2O4SSi — CID 68890939

About (4S,7R,8S,9S,13E)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione

(4S,7R,8S,9S,13E)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione (PubChem CID 68890939) has the molecular formula C32H54N2O4SSi and a molecular weight of 590.95 g/mol. Its IUPAC name is (4S,7R,8S,9S,13E)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione.

Molecular Properties

• Compound Name: (4S,7R,8S,9S,13E)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione
• PubChem CID: 68890939
• Molecular Formula: C32H54N2O4SSi
• Molecular Weight: 590.95 g/mol
• Exact Mass: 590.36
• IUPAC Name: (4S,7R,8S,9S,13E)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione
• SMILES: C/C(=C\c1csc(C)n1)C1C/C=C/CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)N1
• InChI: InChI=1S/C32H54N2O4SSi/c1-21-16-14-12-13-15-17-26(22(2)18-25-20-39-24(4)33-25)34-28(35)19-27(38-40(10,11)31(5,6)7)32(8,9)30(37)23(3)29(21)36/h13,15,18,20-21,23,26-27,29,36H,12,14,16-17,19H2,1-11H3,(H,34,35)/b15-13+,22-18+/t21-,23+,26?,27-,29-/m0/s1
• InChIKey: XVQJRBKNSFBQEG-KWLBJOLKSA-N
• XLogP: 7.48
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.95
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,7R,8S,9S,13E)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione (CID 68890939) is (4S,7R,8S,9S,13E)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione.

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

The canonical SMILES for (4S,7R,8S,9S,13E)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione is C/C(=C\c1csc(C)n1)C1C/C=C/CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)N1.

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

The InChIKey is XVQJRBKNSFBQEG-KWLBJOLKSA-N. The full InChI is InChI=1S/C32H54N2O4SSi/c1-21-16-14-12-13-15-17-26(22(2)18-25-20-39-24(4)33-25)34-28(35)19-27(38-40(10,11)31(5,6)7)32(8,9)30(37)23(3)29(21)36/h13,15,18,20-21,23,26-27,29,36H,12,14,16-17,19H2,1-11H3,(H,34,35)/b15-13+,22-18+/t21-,23+,26?,27-,29-/m0/s1.

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

(4S,7R,8S,9S,13E)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione has a molecular weight of 590.95 g/mol, XLogP of 7.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9S,13E)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 68890939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).