[(Z)-18-[3-[2-hydroxyethyl-[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C84H139NO9 — CID 170015543

About [(Z)-18-[3-[2-hydroxyethyl-[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

[(Z)-18-[3-[2-hydroxyethyl-[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 170015543) has the molecular formula C84H139NO9 and a molecular weight of 1307.03 g/mol. Its IUPAC name is [(Z)-18-[3-[2-hydroxyethyl-[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(Z)-18-[3-[2-hydroxyethyl-[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 170015543
• Molecular Formula: C84H139NO9
• Molecular Weight: 1307.03 g/mol
• Exact Mass: 1306.04
• IUPAC Name: [(Z)-18-[3-[2-hydroxyethyl-[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C/C=C\CCCCCCCCOC(=O)CCN(CCO)CCC(=O)OCCCCCCCC/C=C\CC(CCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CCCCCC
• InChI: InChI=1S/C84H139NO9/c1-5-9-13-17-19-21-23-25-27-29-31-33-35-41-47-53-61-69-83(89)93-79(65-57-15-11-7-3)67-59-51-45-39-37-43-49-55-63-77-91-81(87)71-73-85(75-76-86)74-72-82(88)92-78-64-56-50-44-38-40-46-52-60-68-80(66-58-16-12-8-4)94-84(90)70-62-54-48-42-36-34-32-30-28-26-24-22-20-18-14-10-6-2/h9-10,13-14,19-22,25-28,31-34,41-42,47-48,51-52,59-60,79-80,86H,5-8,11-12,15-18,23-24,29-30,35-40,43-46,49-50,53-58,61-78H2,1-4H3/b13-9-,14-10-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-,47-41-,48-42-,59-51-,60-52-
• InChIKey: IXYCPBBMXVWHMI-JGIFEOROSA-N
• XLogP: 23.11
• TPSA: 128.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 68
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1307.03
LogP ≤ 5	23.11
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-[2-hydroxyethyl-[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [(Z)-18-[3-[2-hydroxyethyl-[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 170015543) is [(Z)-18-[3-[2-hydroxyethyl-[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [(Z)-18-[3-[2-hydroxyethyl-[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [(Z)-18-[3-[2-hydroxyethyl-[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C/C=C\CCCCCCCCOC(=O)CCN(CCO)CCC(=O)OCCCCCCCC/C=C\CC(CCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CCCCCC.

What is the InChIKey of [(Z)-18-[3-[2-hydroxyethyl-[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is IXYCPBBMXVWHMI-JGIFEOROSA-N. The full InChI is InChI=1S/C84H139NO9/c1-5-9-13-17-19-21-23-25-27-29-31-33-35-41-47-53-61-69-83(89)93-79(65-57-15-11-7-3)67-59-51-45-39-37-43-49-55-63-77-91-81(87)71-73-85(75-76-86)74-72-82(88)92-78-64-56-50-44-38-40-46-52-60-68-80(66-58-16-12-8-4)94-84(90)70-62-54-48-42-36-34-32-30-28-26-24-22-20-18-14-10-6-2/h9-10,13-14,19-22,25-28,31-34,41-42,47-48,51-52,59-60,79-80,86H,5-8,11-12,15-18,23-24,29-30,35-40,43-46,49-50,53-58,61-78H2,1-4H3/b13-9-,14-10-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-,47-41-,48-42-,59-51-,60-52-.

What are the key properties of [(Z)-18-[3-[2-hydroxyethyl-[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

[(Z)-18-[3-[2-hydroxyethyl-[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 1307.03 g/mol, XLogP of 23.11, 68 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-18-[3-[2-hydroxyethyl-[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 170015543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).