[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 22-methyltetracosanoate

C73H142O17P2 — CID 156910567

About [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 22-methyltetracosanoate

[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 22-methyltetracosanoate (PubChem CID 156910567) has the molecular formula C73H142O17P2 and a molecular weight of 1353.87 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 22-methyltetracosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 22-methyltetracosanoate
• PubChem CID: 156910567
• Molecular Formula: C73H142O17P2
• Molecular Weight: 1353.87 g/mol
• Exact Mass: 1352.97
• IUPAC Name: [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 22-methyltetracosanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C73H142O17P2/c1-6-10-13-16-19-21-23-30-34-38-42-47-52-57-71(76)84-63-69(90-73(78)59-54-49-44-39-35-32-29-27-25-24-26-28-31-33-36-41-45-50-55-66(5)9-4)65-88-92(81,82)86-61-67(74)60-85-91(79,80)87-64-68(62-83-70(75)56-51-46-40-18-15-12-8-3)89-72(77)58-53-48-43-37-22-20-17-14-11-7-2/h66-69,74H,6-65H2,1-5H3,(H,79,80)(H,81,82)/t66?,67-,68+,69+/m0/s1
• InChIKey: DCFQFGKDWSNRRE-ADOBSLNNSA-N
• XLogP: 21.31
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 73
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.87
LogP ≤ 5	21.31
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 22-methyltetracosanoate?

The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 22-methyltetracosanoate (CID 156910567) is [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 22-methyltetracosanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 22-methyltetracosanoate?

The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 22-methyltetracosanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 22-methyltetracosanoate?

The InChIKey is DCFQFGKDWSNRRE-ADOBSLNNSA-N. The full InChI is InChI=1S/C73H142O17P2/c1-6-10-13-16-19-21-23-30-34-38-42-47-52-57-71(76)84-63-69(90-73(78)59-54-49-44-39-35-32-29-27-25-24-26-28-31-33-36-41-45-50-55-66(5)9-4)65-88-92(81,82)86-61-67(74)60-85-91(79,80)87-64-68(62-83-70(75)56-51-46-40-18-15-12-8-3)89-72(77)58-53-48-43-37-22-20-17-14-11-7-2/h66-69,74H,6-65H2,1-5H3,(H,79,80)(H,81,82)/t66?,67-,68+,69+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 22-methyltetracosanoate?

[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 22-methyltetracosanoate has a molecular weight of 1353.87 g/mol, XLogP of 21.31, 73 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 22-methyltetracosanoate is sourced from PubChem (CID 156910567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).