[(Z)-18-[3-[[3-[(Z)-12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C88H143NO9 — CID 170015623

About [(Z)-18-[3-[[3-[(Z)-12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[(Z)-18-[3-[[3-[(Z)-12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 170015623) has the molecular formula C88H143NO9 and a molecular weight of 1359.11 g/mol. Its IUPAC name is [(Z)-18-[3-[[3-[(Z)-12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(Z)-18-[3-[[3-[(Z)-12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 170015623
• Molecular Formula: C88H143NO9
• Molecular Weight: 1359.11 g/mol
• Exact Mass: 1358.08
• IUPAC Name: [(Z)-18-[3-[[3-[(Z)-12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(C/C=C\CCCCCCCCOC(=O)CCN(CCO)CCC(=O)OCCCCCCCC/C=C\CC(CCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CCCCCC
• InChI: InChI=1S/C88H143NO9/c1-5-9-13-17-19-21-23-25-27-29-31-33-35-37-39-45-51-57-65-73-87(93)97-83(69-61-15-11-7-3)71-63-55-49-43-41-47-53-59-67-81-95-85(91)75-77-89(79-80-90)78-76-86(92)96-82-68-60-54-48-42-44-50-56-64-72-84(70-62-16-12-8-4)98-88(94)74-66-58-52-46-40-38-36-34-32-30-28-26-24-22-20-18-14-10-6-2/h9-10,13-14,19-22,25-28,31-34,37-40,51-52,55-58,63-64,83-84,90H,5-8,11-12,15-18,23-24,29-30,35-36,41-50,53-54,59-62,65-82H2,1-4H3/b13-9-,14-10-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-,39-37-,40-38-,57-51-,58-52-,63-55-,64-56-
• InChIKey: BDNJQVUXOAZHIN-PRYCDYPRSA-N
• XLogP: 24.22
• TPSA: 128.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 70
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1359.11
LogP ≤ 5	24.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-18-[3-[[3-[(Z)-12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [(Z)-18-[3-[[3-[(Z)-12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 170015623) is [(Z)-18-[3-[[3-[(Z)-12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(Z)-18-[3-[[3-[(Z)-12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(Z)-18-[3-[[3-[(Z)-12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(C/C=C\CCCCCCCCOC(=O)CCN(CCO)CCC(=O)OCCCCCCCC/C=C\CC(CCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CCCCCC.

What is the InChIKey of [(Z)-18-[3-[[3-[(Z)-12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is BDNJQVUXOAZHIN-PRYCDYPRSA-N. The full InChI is InChI=1S/C88H143NO9/c1-5-9-13-17-19-21-23-25-27-29-31-33-35-37-39-45-51-57-65-73-87(93)97-83(69-61-15-11-7-3)71-63-55-49-43-41-47-53-59-67-81-95-85(91)75-77-89(79-80-90)78-76-86(92)96-82-68-60-54-48-42-44-50-56-64-72-84(70-62-16-12-8-4)98-88(94)74-66-58-52-46-40-38-36-34-32-30-28-26-24-22-20-18-14-10-6-2/h9-10,13-14,19-22,25-28,31-34,37-40,51-52,55-58,63-64,83-84,90H,5-8,11-12,15-18,23-24,29-30,35-36,41-50,53-54,59-62,65-82H2,1-4H3/b13-9-,14-10-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-,39-37-,40-38-,57-51-,58-52-,63-55-,64-56-.

What are the key properties of [(Z)-18-[3-[[3-[(Z)-12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[(Z)-18-[3-[[3-[(Z)-12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 1359.11 g/mol, XLogP of 24.22, 70 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-18-[3-[[3-[(Z)-12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 170015623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).