[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-6,9,12,15,18,21,24,27,30,33,36,39-dodecaenoyl]oxypropyl] (21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoate

C89H140NO8P — CID 164502191

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-6,9,12,15,18,21,24,27,30,33,36,39-dodecaenoyl]oxypropyl] (21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-6,9,12,15,18,21,24,27,30,33,36,39-dodecaenoyl]oxypropyl] (21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoate (PubChem CID 164502191) has the molecular formula C89H140NO8P and a molecular weight of 1383.07 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-6,9,12,15,18,21,24,27,30,33,36,39-dodecaenoyl]oxypropyl] (21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoate.

Molecular Properties

• Compound Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-6,9,12,15,18,21,24,27,30,33,36,39-dodecaenoyl]oxypropyl] (21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoate
• PubChem CID: 164502191
• Molecular Formula: C89H140NO8P
• Molecular Weight: 1383.07 g/mol
• Exact Mass: 1382.03
• IUPAC Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-6,9,12,15,18,21,24,27,30,33,36,39-dodecaenoyl]oxypropyl] (21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN
• InChI: InChI=1S/C89H140NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-88(91)95-85-87(86-97-99(93,94)96-84-83-90)98-89(92)82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,41-44,48,50,54,56,60,62,66,68,72,74,87H,3-4,9-10,15-16,21-22,27-28,33-34,39-40,45-47,49,51-53,55,57-59,61,63-65,67,69-71,73,75-86,90H2,1-2H3,(H,93,94)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-,43-41-,44-42-,50-48-,56-54-,62-60-,68-66-,74-72-
• InChIKey: ZJOUYVXUUZNCRN-KNWWGRCJSA-N
• XLogP: 26.53
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 70
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1383.07
LogP ≤ 5	26.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-6,9,12,15,18,21,24,27,30,33,36,39-dodecaenoyl]oxypropyl] (21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoate?

The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-6,9,12,15,18,21,24,27,30,33,36,39-dodecaenoyl]oxypropyl] (21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoate (CID 164502191) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-6,9,12,15,18,21,24,27,30,33,36,39-dodecaenoyl]oxypropyl] (21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoate.

What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-6,9,12,15,18,21,24,27,30,33,36,39-dodecaenoyl]oxypropyl] (21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoate?

The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-6,9,12,15,18,21,24,27,30,33,36,39-dodecaenoyl]oxypropyl] (21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN.

What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-6,9,12,15,18,21,24,27,30,33,36,39-dodecaenoyl]oxypropyl] (21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoate?

The InChIKey is ZJOUYVXUUZNCRN-KNWWGRCJSA-N. The full InChI is InChI=1S/C89H140NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-88(91)95-85-87(86-97-99(93,94)96-84-83-90)98-89(92)82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,41-44,48,50,54,56,60,62,66,68,72,74,87H,3-4,9-10,15-16,21-22,27-28,33-34,39-40,45-47,49,51-53,55,57-59,61,63-65,67,69-71,73,75-86,90H2,1-2H3,(H,93,94)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-,43-41-,44-42-,50-48-,56-54-,62-60-,68-66-,74-72-.

What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-6,9,12,15,18,21,24,27,30,33,36,39-dodecaenoyl]oxypropyl] (21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoate?

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-6,9,12,15,18,21,24,27,30,33,36,39-dodecaenoyl]oxypropyl] (21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoate has a molecular weight of 1383.07 g/mol, XLogP of 26.53, 70 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-6,9,12,15,18,21,24,27,30,33,36,39-dodecaenoyl]oxypropyl] (21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoate is sourced from PubChem (CID 164502191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).