[12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-15-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-trimethylsilyloxypropoxy]-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C72H105NO13Si2 — CID 59957918

About [12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-15-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-trimethylsilyloxypropoxy]-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-15-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-trimethylsilyloxypropoxy]-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 59957918) has the molecular formula C72H105NO13Si2 and a molecular weight of 1248.80 g/mol. Its IUPAC name is [12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-15-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-trimethylsilyloxypropoxy]-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-15-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-trimethylsilyloxypropoxy]-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 59957918
• Molecular Formula: C72H105NO13Si2
• Molecular Weight: 1248.80 g/mol
• Exact Mass: 1247.71
• IUPAC Name: [12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-15-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-trimethylsilyloxypropoxy]-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC1C(=O)C2(C)C(O[Si](CC)(CC)CC)CC3OCC3(O)C2C(OC(=O)c2ccccc2)C2(O)CC(OCC(O[Si](C)(C)C)C(NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C
• InChI: InChI=1S/C72H105NO13Si2/c1-15-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-42-47-59(74)82-62-60-52(5)55(80-50-56(85-87(12,13)14)61(53-43-38-36-39-44-53)73-67(77)84-68(6,7)8)49-72(79,69(60,9)10)65(83-66(76)54-45-40-37-41-46-54)63-70(11,64(62)75)57(48-58-71(63,78)51-81-58)86-88(16-2,17-3)18-4/h19-20,22-23,25-26,28-29,31-32,34-41,43-46,55-58,61-63,65,78-79H,15-18,21,24,27,30,33,42,47-51H2,1-14H3,(H,73,77)/b20-19-,23-22-,26-25-,29-28-,32-31-,35-34-
• InChIKey: VWAITEOTAZSGAI-RBTMTKOQSA-N
• XLogP: 15.08
• TPSA: 185.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1248.80
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 [12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-15-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-trimethylsilyloxypropoxy]-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-15-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-trimethylsilyloxypropoxy]-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 59957918) is [12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-15-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-trimethylsilyloxypropoxy]-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-15-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-trimethylsilyloxypropoxy]-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-15-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-trimethylsilyloxypropoxy]-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC1C(=O)C2(C)C(O[Si](CC)(CC)CC)CC3OCC3(O)C2C(OC(=O)c2ccccc2)C2(O)CC(OCC(O[Si](C)(C)C)C(NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C.

What is the InChIKey of [12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-15-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-trimethylsilyloxypropoxy]-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is VWAITEOTAZSGAI-RBTMTKOQSA-N. The full InChI is InChI=1S/C72H105NO13Si2/c1-15-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-42-47-59(74)82-62-60-52(5)55(80-50-56(85-87(12,13)14)61(53-43-38-36-39-44-53)73-67(77)84-68(6,7)8)49-72(79,69(60,9)10)65(83-66(76)54-45-40-37-41-46-54)63-70(11,64(62)75)57(48-58-71(63,78)51-81-58)86-88(16-2,17-3)18-4/h19-20,22-23,25-26,28-29,31-32,34-41,43-46,55-58,61-63,65,78-79H,15-18,21,24,27,30,33,42,47-51H2,1-14H3,(H,73,77)/b20-19-,23-22-,26-25-,29-28-,32-31-,35-34-.

What are the key properties of [12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-15-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-trimethylsilyloxypropoxy]-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-15-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-trimethylsilyloxypropoxy]-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 1248.80 g/mol, XLogP of 15.08, 30 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-15-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-trimethylsilyloxypropoxy]-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 59957918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).