[(2R)-3-[[(2S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate

C75H144O17P2 — CID 131766858

About [(2R)-3-[[(2S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate

[(2R)-3-[[(2S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate (PubChem CID 131766858) has the molecular formula C75H144O17P2 and a molecular weight of 1379.91 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate
• PubChem CID: 131766858
• Molecular Formula: C75H144O17P2
• Molecular Weight: 1379.91 g/mol
• Exact Mass: 1378.99
• IUPAC Name: [(2R)-3-[[(2S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C75H144O17P2/c1-5-9-13-17-21-25-29-33-34-38-40-44-48-52-56-60-73(78)86-66-71(92-75(80)62-58-54-50-46-42-37-32-28-24-20-16-12-8-4)68-90-94(83,84)88-64-69(76)63-87-93(81,82)89-67-70(91-74(79)61-57-53-49-45-41-36-31-27-23-19-15-11-7-3)65-85-72(77)59-55-51-47-43-39-35-30-26-22-18-14-10-6-2/h28,32,69-71,76H,5-27,29-31,33-68H2,1-4H3,(H,81,82)(H,83,84)/b32-28-/t69-,70+,71+/m0/s1
• InChIKey: MEXLOXFATAAVBE-WZLLHQBKSA-N
• XLogP: 22.01
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 75
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1379.91
LogP ≤ 5	22.01
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)-3-[[(2S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate?

The IUPAC name of [(2R)-3-[[(2S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate (CID 131766858) is [(2R)-3-[[(2S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate.

What is the SMILES notation for [(2R)-3-[[(2S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate?

The canonical SMILES for [(2R)-3-[[(2S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate is CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[[(2S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate?

The InChIKey is MEXLOXFATAAVBE-WZLLHQBKSA-N. The full InChI is InChI=1S/C75H144O17P2/c1-5-9-13-17-21-25-29-33-34-38-40-44-48-52-56-60-73(78)86-66-71(92-75(80)62-58-54-50-46-42-37-32-28-24-20-16-12-8-4)68-90-94(83,84)88-64-69(76)63-87-93(81,82)89-67-70(91-74(79)61-57-53-49-45-41-36-31-27-23-19-15-11-7-3)65-85-72(77)59-55-51-47-43-39-35-30-26-22-18-14-10-6-2/h28,32,69-71,76H,5-27,29-31,33-68H2,1-4H3,(H,81,82)(H,83,84)/b32-28-/t69-,70+,71+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate?

[(2R)-3-[[(2S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate has a molecular weight of 1379.91 g/mol, XLogP of 22.01, 75 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate is sourced from PubChem (CID 131766858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).