[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-octadec-9-enoate

C77H142O17P2 — CID 131767792

About [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-octadec-9-enoate

[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-octadec-9-enoate (PubChem CID 131767792) has the molecular formula C77H142O17P2 and a molecular weight of 1401.91 g/mol. Its IUPAC name is [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
• PubChem CID: 131767792
• Molecular Formula: C77H142O17P2
• Molecular Weight: 1401.91 g/mol
• Exact Mass: 1400.97
• IUPAC Name: [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C77H142O17P2/c1-5-9-13-17-21-25-29-33-35-39-42-46-50-54-58-62-75(80)88-68-73(94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2)70-92-96(85,86)90-66-71(78)65-89-95(83,84)91-69-72(93-76(81)63-59-55-51-47-43-38-32-28-24-20-16-12-8-4)67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3/h25,27-29,31-32,34,36,71-73,78H,5-24,26,30,33,35,37-70H2,1-4H3,(H,83,84)(H,85,86)/b29-25-,31-27-,32-28-,36-34-/t71-,72+,73+/m0/s1
• InChIKey: MUYWWMBJGLDVMN-ZVVCGLENSA-N
• XLogP: 22.11
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 74
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1401.91
LogP ≤ 5	22.11
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 [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-octadec-9-enoate?

The IUPAC name of [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-octadec-9-enoate (CID 131767792) is [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-octadec-9-enoate?

The canonical SMILES for [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-octadec-9-enoate is CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-octadec-9-enoate?

The InChIKey is MUYWWMBJGLDVMN-ZVVCGLENSA-N. The full InChI is InChI=1S/C77H142O17P2/c1-5-9-13-17-21-25-29-33-35-39-42-46-50-54-58-62-75(80)88-68-73(94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2)70-92-96(85,86)90-66-71(78)65-89-95(83,84)91-69-72(93-76(81)63-59-55-51-47-43-38-32-28-24-20-16-12-8-4)67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3/h25,27-29,31-32,34,36,71-73,78H,5-24,26,30,33,35,37-70H2,1-4H3,(H,83,84)(H,85,86)/b29-25-,31-27-,32-28-,36-34-/t71-,72+,73+/m0/s1.

What are the key properties of [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-octadec-9-enoate?

[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 1401.91 g/mol, XLogP of 22.11, 74 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 131767792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).