[3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate

C75H136O17P2 — CID 138254407

About [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate

[3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate (PubChem CID 138254407) has the molecular formula C75H136O17P2 and a molecular weight of 1371.84 g/mol. Its IUPAC name is [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate
• PubChem CID: 138254407
• Molecular Formula: C75H136O17P2
• Molecular Weight: 1371.84 g/mol
• Exact Mass: 1370.93
• IUPAC Name: [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C75H136O17P2/c1-5-9-13-17-21-25-29-32-34-37-40-43-47-51-55-59-72(77)85-65-70(91-74(79)61-57-53-49-45-39-28-24-20-16-12-8-4)67-89-93(81,82)87-63-69(76)64-88-94(83,84)90-68-71(92-75(80)62-58-54-50-46-42-36-31-27-23-19-15-11-7-3)66-86-73(78)60-56-52-48-44-41-38-35-33-30-26-22-18-14-10-6-2/h10,14,22,26-27,31-35,69-71,76H,5-9,11-13,15-21,23-25,28-30,36-68H2,1-4H3,(H,81,82)(H,83,84)/b14-10-,26-22-,31-27-,34-32-,35-33-
• InChIKey: ROHDMPGBRMSSMB-JFZJBYOASA-N
• XLogP: 21.11
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 71
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.84
LogP ≤ 5	21.11
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 [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate?

The IUPAC name of [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate (CID 138254407) is [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate.

What is the SMILES notation for [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate?

The canonical SMILES for [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC.

What is the InChIKey of [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate?

The InChIKey is ROHDMPGBRMSSMB-JFZJBYOASA-N. The full InChI is InChI=1S/C75H136O17P2/c1-5-9-13-17-21-25-29-32-34-37-40-43-47-51-55-59-72(77)85-65-70(91-74(79)61-57-53-49-45-39-28-24-20-16-12-8-4)67-89-93(81,82)87-63-69(76)64-88-94(83,84)90-68-71(92-75(80)62-58-54-50-46-42-36-31-27-23-19-15-11-7-3)66-86-73(78)60-56-52-48-44-41-38-35-33-30-26-22-18-14-10-6-2/h10,14,22,26-27,31-35,69-71,76H,5-9,11-13,15-21,23-25,28-30,36-68H2,1-4H3,(H,81,82)(H,83,84)/b14-10-,26-22-,31-27-,34-32-,35-33-.

What are the key properties of [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate?

[3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate has a molecular weight of 1371.84 g/mol, XLogP of 21.11, 71 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 138254407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).