[(2S,4E,9S,10S,11R,14S)-2-[(E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-10,14-dihydroxy-9,11,13,13-tetramethyl-12,16-dioxo-1-oxacyclohexadec-4-en-5-yl]methyl 3-(dimethylamino)benzoate

C42H64N2O8SSi — CID 101270506

About [(2S,4E,9S,10S,11R,14S)-2-[(E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-10,14-dihydroxy-9,11,13,13-tetramethyl-12,16-dioxo-1-oxacyclohexadec-4-en-5-yl]methyl 3-(dimethylamino)benzoate

[(2S,4E,9S,10S,11R,14S)-2-[(E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-10,14-dihydroxy-9,11,13,13-tetramethyl-12,16-dioxo-1-oxacyclohexadec-4-en-5-yl]methyl 3-(dimethylamino)benzoate (PubChem CID 101270506) has the molecular formula C42H64N2O8SSi and a molecular weight of 785.13 g/mol. Its IUPAC name is [(2S,4E,9S,10S,11R,14S)-2-[(E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-10,14-dihydroxy-9,11,13,13-tetramethyl-12,16-dioxo-1-oxacyclohexadec-4-en-5-yl]methyl 3-(dimethylamino)benzoate.

Molecular Properties

• Compound Name: [(2S,4E,9S,10S,11R,14S)-2-[(E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-10,14-dihydroxy-9,11,13,13-tetramethyl-12,16-dioxo-1-oxacyclohexadec-4-en-5-yl]methyl 3-(dimethylamino)benzoate
• PubChem CID: 101270506
• Molecular Formula: C42H64N2O8SSi
• Molecular Weight: 785.13 g/mol
• Exact Mass: 784.42
• IUPAC Name: [(2S,4E,9S,10S,11R,14S)-2-[(E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-10,14-dihydroxy-9,11,13,13-tetramethyl-12,16-dioxo-1-oxacyclohexadec-4-en-5-yl]methyl 3-(dimethylamino)benzoate
• SMILES: C/C(=C\c1csc(CO[Si](C)(C)C(C)(C)C)n1)[C@@H]1C/C=C(/COC(=O)c2cccc(N(C)C)c2)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
• InChI: InChI=1S/C42H64N2O8SSi/c1-27-15-13-16-30(24-50-40(49)31-17-14-18-33(22-31)44(9)10)19-20-34(52-37(46)23-35(45)42(7,8)39(48)29(3)38(27)47)28(2)21-32-26-53-36(43-32)25-51-54(11,12)41(4,5)6/h14,17-19,21-22,26-27,29,34-35,38,45,47H,13,15-16,20,23-25H2,1-12H3/b28-21+,30-19+/t27-,29+,34-,35-,38-/m0/s1
• InChIKey: CZVPGBCGDFIRHS-VFHJYBPBSA-N
• XLogP: 8.38
• TPSA: 135.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.13
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 [(2S,4E,9S,10S,11R,14S)-2-[(E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-10,14-dihydroxy-9,11,13,13-tetramethyl-12,16-dioxo-1-oxacyclohexadec-4-en-5-yl]methyl 3-(dimethylamino)benzoate?

The IUPAC name of [(2S,4E,9S,10S,11R,14S)-2-[(E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-10,14-dihydroxy-9,11,13,13-tetramethyl-12,16-dioxo-1-oxacyclohexadec-4-en-5-yl]methyl 3-(dimethylamino)benzoate (CID 101270506) is [(2S,4E,9S,10S,11R,14S)-2-[(E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-10,14-dihydroxy-9,11,13,13-tetramethyl-12,16-dioxo-1-oxacyclohexadec-4-en-5-yl]methyl 3-(dimethylamino)benzoate.

What is the SMILES notation for [(2S,4E,9S,10S,11R,14S)-2-[(E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-10,14-dihydroxy-9,11,13,13-tetramethyl-12,16-dioxo-1-oxacyclohexadec-4-en-5-yl]methyl 3-(dimethylamino)benzoate?

The canonical SMILES for [(2S,4E,9S,10S,11R,14S)-2-[(E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-10,14-dihydroxy-9,11,13,13-tetramethyl-12,16-dioxo-1-oxacyclohexadec-4-en-5-yl]methyl 3-(dimethylamino)benzoate is C/C(=C\c1csc(CO[Si](C)(C)C(C)(C)C)n1)[C@@H]1C/C=C(/COC(=O)c2cccc(N(C)C)c2)CCC[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 [(2S,4E,9S,10S,11R,14S)-2-[(E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-10,14-dihydroxy-9,11,13,13-tetramethyl-12,16-dioxo-1-oxacyclohexadec-4-en-5-yl]methyl 3-(dimethylamino)benzoate?

The InChIKey is CZVPGBCGDFIRHS-VFHJYBPBSA-N. The full InChI is InChI=1S/C42H64N2O8SSi/c1-27-15-13-16-30(24-50-40(49)31-17-14-18-33(22-31)44(9)10)19-20-34(52-37(46)23-35(45)42(7,8)39(48)29(3)38(27)47)28(2)21-32-26-53-36(43-32)25-51-54(11,12)41(4,5)6/h14,17-19,21-22,26-27,29,34-35,38,45,47H,13,15-16,20,23-25H2,1-12H3/b28-21+,30-19+/t27-,29+,34-,35-,38-/m0/s1.

What are the key properties of [(2S,4E,9S,10S,11R,14S)-2-[(E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-10,14-dihydroxy-9,11,13,13-tetramethyl-12,16-dioxo-1-oxacyclohexadec-4-en-5-yl]methyl 3-(dimethylamino)benzoate?

[(2S,4E,9S,10S,11R,14S)-2-[(E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-10,14-dihydroxy-9,11,13,13-tetramethyl-12,16-dioxo-1-oxacyclohexadec-4-en-5-yl]methyl 3-(dimethylamino)benzoate has a molecular weight of 785.13 g/mol, XLogP of 8.38, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4E,9S,10S,11R,14S)-2-[(E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-10,14-dihydroxy-9,11,13,13-tetramethyl-12,16-dioxo-1-oxacyclohexadec-4-en-5-yl]methyl 3-(dimethylamino)benzoate is sourced from PubChem (CID 101270506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).