[3-[[3-[2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate

C73H136O17P2 — CID 138303562

About [3-[[3-[2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate

[3-[[3-[2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate (PubChem CID 138303562) has the molecular formula C73H136O17P2 and a molecular weight of 1347.82 g/mol. Its IUPAC name is [3-[[3-[2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [3-[[3-[2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate
• PubChem CID: 138303562
• Molecular Formula: C73H136O17P2
• Molecular Weight: 1347.82 g/mol
• Exact Mass: 1346.93
• IUPAC Name: [3-[[3-[2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate
• SMILES: CCCCCC/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/C73H136O17P2/c1-5-9-13-17-21-25-29-32-33-36-39-42-46-50-54-58-71(76)84-63-68(89-72(77)59-55-51-47-43-37-28-24-20-16-12-8-4)65-87-91(79,80)85-61-67(74)62-86-92(81,82)88-66-69(90-73(78)60-56-52-48-44-40-35-31-27-23-19-15-11-7-3)64-83-70(75)57-53-49-45-41-38-34-30-26-22-18-14-10-6-2/h26-27,30-33,67-69,74H,5-25,28-29,34-66H2,1-4H3,(H,79,80)(H,81,82)/b30-26-,31-27-,33-32-
• InChIKey: YEAGAXLPFNYULH-OWWFPDBZSA-N
• XLogP: 20.78
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 71
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1347.82
LogP ≤ 5	20.78
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-[2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate?

The IUPAC name of [3-[[3-[2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate (CID 138303562) is [3-[[3-[2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate.

What is the SMILES notation for [3-[[3-[2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate?

The canonical SMILES for [3-[[3-[2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate is CCCCCC/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-[2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate?

The InChIKey is YEAGAXLPFNYULH-OWWFPDBZSA-N. The full InChI is InChI=1S/C73H136O17P2/c1-5-9-13-17-21-25-29-32-33-36-39-42-46-50-54-58-71(76)84-63-68(89-72(77)59-55-51-47-43-37-28-24-20-16-12-8-4)65-87-91(79,80)85-61-67(74)62-86-92(81,82)88-66-69(90-73(78)60-56-52-48-44-40-35-31-27-23-19-15-11-7-3)64-83-70(75)57-53-49-45-41-38-34-30-26-22-18-14-10-6-2/h26-27,30-33,67-69,74H,5-25,28-29,34-66H2,1-4H3,(H,79,80)(H,81,82)/b30-26-,31-27-,33-32-.

What are the key properties of [3-[[3-[2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate?

[3-[[3-[2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate has a molecular weight of 1347.82 g/mol, XLogP of 20.78, 71 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 138303562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).