(12E,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid

C39H71NO6SSi2 — CID 6010139

About (12E,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid

(12E,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid (PubChem CID 6010139) has the molecular formula C39H71NO6SSi2 and a molecular weight of 738.24 g/mol. Its IUPAC name is (12E,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid.

Molecular Properties

• Compound Name: (12E,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
• PubChem CID: 6010139
• Molecular Formula: C39H71NO6SSi2
• Molecular Weight: 738.24 g/mol
• Exact Mass: 737.45
• IUPAC Name: (12E,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
• SMILES: C/C(=C\CC(O)/C(C)=C/c1csc(C)n1)CCCC(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(=O)C(C)(C)C(CC(=O)O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C39H71NO6SSi2/c1-26(21-22-32(41)28(3)23-31-25-47-30(5)40-31)19-18-20-27(2)35(46-49(16,17)38(9,10)11)29(4)36(44)39(12,13)33(24-34(42)43)45-48(14,15)37(6,7)8/h21,23,25,27,29,32-33,35,41H,18-20,22,24H2,1-17H3,(H,42,43)/b26-21+,28-23+
• InChIKey: IDHLZOWJDYQQSB-WYVCZZBMSA-N
• XLogP: 10.85
• TPSA: 105.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.24
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (12E,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid?

The IUPAC name of (12E,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid (CID 6010139) is (12E,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid.

What is the SMILES notation for (12E,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid?

The canonical SMILES for (12E,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid is C/C(=C\CC(O)/C(C)=C/c1csc(C)n1)CCCC(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(=O)C(C)(C)C(CC(=O)O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (12E,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid?

The InChIKey is IDHLZOWJDYQQSB-WYVCZZBMSA-N. The full InChI is InChI=1S/C39H71NO6SSi2/c1-26(21-22-32(41)28(3)23-31-25-47-30(5)40-31)19-18-20-27(2)35(46-49(16,17)38(9,10)11)29(4)36(44)39(12,13)33(24-34(42)43)45-48(14,15)37(6,7)8/h21,23,25,27,29,32-33,35,41H,18-20,22,24H2,1-17H3,(H,42,43)/b26-21+,28-23+.

What are the key properties of (12E,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid?

(12E,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid has a molecular weight of 738.24 g/mol, XLogP of 10.85, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (12E,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid is sourced from PubChem (CID 6010139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).