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

C64H83NO13 — CID 59957920

About [12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-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-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 59957920) has the molecular formula C64H83NO13 and a molecular weight of 1074.36 g/mol. Its IUPAC name is [12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-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-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 59957920
• Molecular Formula: C64H83NO13
• Molecular Weight: 1074.36 g/mol
• Exact Mass: 1073.59
• IUPAC Name: [12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-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)CC3OCC3(O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(C)C(NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C
• InChI: InChI=1S/C64H83NO13/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-34-39-50(67)76-53-51-43(2)47(75-57(69)44(3)52(45-35-30-28-31-36-45)65-59(71)78-60(4,5)6)41-64(73,61(51,7)8)56(77-58(70)46-37-32-29-33-38-46)54-62(9,55(53)68)48(66)40-49-63(54,72)42-74-49/h11-12,14-15,17-18,20-21,23-24,26-33,35-38,44,47-49,52-54,56,66,72-73H,10,13,16,19,22,25,34,39-42H2,1-9H3,(H,65,71)/b12-11-,15-14-,18-17-,21-20-,24-23-,27-26-
• InChIKey: HNUXQNXSKCTRJY-CFBBUEIASA-N
• XLogP: 10.99
• TPSA: 204.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.36
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-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-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 59957920) is [12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-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-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-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-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-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)CC3OCC3(O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)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-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is HNUXQNXSKCTRJY-CFBBUEIASA-N. The full InChI is InChI=1S/C64H83NO13/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-34-39-50(67)76-53-51-43(2)47(75-57(69)44(3)52(45-35-30-28-31-36-45)65-59(71)78-60(4,5)6)41-64(73,61(51,7)8)56(77-58(70)46-37-32-29-33-38-46)54-62(9,55(53)68)48(66)40-49-63(54,72)42-74-49/h11-12,14-15,17-18,20-21,23-24,26-33,35-38,44,47-49,52-54,56,66,72-73H,10,13,16,19,22,25,34,39-42H2,1-9H3,(H,65,71)/b12-11-,15-14-,18-17-,21-20-,24-23-,27-26-.

What are the key properties of [12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-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-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 1074.36 g/mol, XLogP of 10.99, 22 rotatable bonds, 4 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-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 59957920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).