[1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

C85H138O17P2 — CID 138205027

About [1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

[1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (PubChem CID 138205027) has the molecular formula C85H138O17P2 and a molecular weight of 1493.97 g/mol. Its IUPAC name is [1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

Molecular Properties

• Compound Name: [1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• PubChem CID: 138205027
• Molecular Formula: C85H138O17P2
• Molecular Weight: 1493.97 g/mol
• Exact Mass: 1492.94
• IUPAC Name: [1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C85H138O17P2/c1-5-9-13-17-21-25-29-33-37-39-43-46-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-47-42-36-32-28-24-20-16-12-8-4)75-95-82(87)69-65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3/h9-16,21-28,33-38,41-43,46,54,58,79-81,86H,5-8,17-20,29-32,39-40,44-45,47-53,55-57,59-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,14-10-,15-11-,16-12-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,41-35-,42-36-,46-43-,58-54-
• InChIKey: LRBGEUAPLJEXMB-CHGYBRHDSA-N
• XLogP: 22.99
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 72
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1493.97
LogP ≤ 5	22.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The IUPAC name of [1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (CID 138205027) is [1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

What is the SMILES notation for [1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The canonical SMILES for [1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The InChIKey is LRBGEUAPLJEXMB-CHGYBRHDSA-N. The full InChI is InChI=1S/C85H138O17P2/c1-5-9-13-17-21-25-29-33-37-39-43-46-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-47-42-36-32-28-24-20-16-12-8-4)75-95-82(87)69-65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3/h9-16,21-28,33-38,41-43,46,54,58,79-81,86H,5-8,17-20,29-32,39-40,44-45,47-53,55-57,59-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,14-10-,15-11-,16-12-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,41-35-,42-36-,46-43-,58-54-.

What are the key properties of [1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

[1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate has a molecular weight of 1493.97 g/mol, XLogP of 22.99, 72 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate is sourced from PubChem (CID 138205027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).