[3-[[3-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate

C63H124O16P2 — CID 165291369

About [3-[[3-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate

[3-[[3-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate (PubChem CID 165291369) has the molecular formula C63H124O16P2 and a molecular weight of 1199.62 g/mol. Its IUPAC name is [3-[[3-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [3-[[3-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate
• PubChem CID: 165291369
• Molecular Formula: C63H124O16P2
• Molecular Weight: 1199.62 g/mol
• Exact Mass: 1198.84
• IUPAC Name: [3-[[3-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H124O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-52-58(64)53-75-80(69,70)76-54-59(65)55-77-81(71,72)78-57-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-74-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h58-60,64-65H,4-57H2,1-3H3,(H,69,70)(H,71,72)
• InChIKey: RXMQOFKWNSIKJB-UHFFFAOYSA-N
• XLogP: 17.76
• TPSA: 230.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 65
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.62
LogP ≤ 5	17.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate?

The IUPAC name of [3-[[3-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate (CID 165291369) is [3-[[3-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate.

What is the SMILES notation for [3-[[3-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate?

The canonical SMILES for [3-[[3-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[[3-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate?

The InChIKey is RXMQOFKWNSIKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H124O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-52-58(64)53-75-80(69,70)76-54-59(65)55-77-81(71,72)78-57-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-74-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h58-60,64-65H,4-57H2,1-3H3,(H,69,70)(H,71,72).

What are the key properties of [3-[[3-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate?

[3-[[3-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate has a molecular weight of 1199.62 g/mol, XLogP of 17.76, 65 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate is sourced from PubChem (CID 165291369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).