propan-2-yl (3S,6R,7S,8S,12Z,15S,16E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-phenylmethoxyheptadeca-12,16-dienoate

C44H69NO7SSi — CID 101110325

About propan-2-yl (3S,6R,7S,8S,12Z,15S,16E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-phenylmethoxyheptadeca-12,16-dienoate

propan-2-yl (3S,6R,7S,8S,12Z,15S,16E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-phenylmethoxyheptadeca-12,16-dienoate (PubChem CID 101110325) has the molecular formula C44H69NO7SSi and a molecular weight of 784.19 g/mol. Its IUPAC name is propan-2-yl (3S,6R,7S,8S,12Z,15S,16E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-phenylmethoxyheptadeca-12,16-dienoate.

Molecular Properties

• Compound Name: propan-2-yl (3S,6R,7S,8S,12Z,15S,16E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-phenylmethoxyheptadeca-12,16-dienoate
• PubChem CID: 101110325
• Molecular Formula: C44H69NO7SSi
• Molecular Weight: 784.19 g/mol
• Exact Mass: 783.46
• IUPAC Name: propan-2-yl (3S,6R,7S,8S,12Z,15S,16E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-phenylmethoxyheptadeca-12,16-dienoate
• SMILES: CC(=O)O[C@@H](C/C=C\CCC[C@H](C)[C@H](OCc1ccccc1)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)OC(C)C)O[Si](C)(C)C(C)(C)C)/C(C)=C/c1csc(C)n1
• InChI: InChI=1S/C44H69NO7SSi/c1-30(2)50-40(47)27-39(52-54(13,14)43(8,9)10)44(11,12)42(48)33(5)41(49-28-36-23-19-17-20-24-36)31(3)22-18-15-16-21-25-38(51-35(7)46)32(4)26-37-29-53-34(6)45-37/h16-17,19-21,23-24,26,29-31,33,38-39,41H,15,18,22,25,27-28H2,1-14H3/b21-16-,32-26+/t31-,33+,38-,39-,41-/m0/s1
• InChIKey: PNEDCDZGBKQTPS-YWLNWWGPSA-N
• XLogP: 11.09
• TPSA: 101.02 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.19
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S,6R,7S,8S,12Z,15S,16E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-phenylmethoxyheptadeca-12,16-dienoate?

The IUPAC name of propan-2-yl (3S,6R,7S,8S,12Z,15S,16E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-phenylmethoxyheptadeca-12,16-dienoate (CID 101110325) is propan-2-yl (3S,6R,7S,8S,12Z,15S,16E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-phenylmethoxyheptadeca-12,16-dienoate.

What is the SMILES notation for propan-2-yl (3S,6R,7S,8S,12Z,15S,16E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-phenylmethoxyheptadeca-12,16-dienoate?

The canonical SMILES for propan-2-yl (3S,6R,7S,8S,12Z,15S,16E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-phenylmethoxyheptadeca-12,16-dienoate is CC(=O)O[C@@H](C/C=C\CCC[C@H](C)[C@H](OCc1ccccc1)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)OC(C)C)O[Si](C)(C)C(C)(C)C)/C(C)=C/c1csc(C)n1.

What is the InChIKey of propan-2-yl (3S,6R,7S,8S,12Z,15S,16E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-phenylmethoxyheptadeca-12,16-dienoate?

The InChIKey is PNEDCDZGBKQTPS-YWLNWWGPSA-N. The full InChI is InChI=1S/C44H69NO7SSi/c1-30(2)50-40(47)27-39(52-54(13,14)43(8,9)10)44(11,12)42(48)33(5)41(49-28-36-23-19-17-20-24-36)31(3)22-18-15-16-21-25-38(51-35(7)46)32(4)26-37-29-53-34(6)45-37/h16-17,19-21,23-24,26,29-31,33,38-39,41H,15,18,22,25,27-28H2,1-14H3/b21-16-,32-26+/t31-,33+,38-,39-,41-/m0/s1.

What are the key properties of propan-2-yl (3S,6R,7S,8S,12Z,15S,16E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-phenylmethoxyheptadeca-12,16-dienoate?

propan-2-yl (3S,6R,7S,8S,12Z,15S,16E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-phenylmethoxyheptadeca-12,16-dienoate has a molecular weight of 784.19 g/mol, XLogP of 11.09, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (3S,6R,7S,8S,12Z,15S,16E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-phenylmethoxyheptadeca-12,16-dienoate is sourced from PubChem (CID 101110325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).