[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate

C88H172O17P2 — CID 156914996

About [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate

[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate (PubChem CID 156914996) has the molecular formula C88H172O17P2 and a molecular weight of 1564.27 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate
• PubChem CID: 156914996
• Molecular Formula: C88H172O17P2
• Molecular Weight: 1564.27 g/mol
• Exact Mass: 1563.21
• IUPAC Name: [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C88H172O17P2/c1-5-9-13-17-21-24-27-30-33-36-38-40-42-44-47-50-53-56-59-63-67-71-75-88(93)105-84(79-99-86(91)73-69-65-61-57-54-51-48-46-43-41-39-37-34-31-28-25-22-18-14-10-6-2)81-103-107(96,97)101-77-82(89)76-100-106(94,95)102-80-83(78-98-85(90)72-68-64-60-20-16-12-8-4)104-87(92)74-70-66-62-58-55-52-49-45-35-32-29-26-23-19-15-11-7-3/h82-84,89H,5-81H2,1-4H3,(H,94,95)(H,96,97)/t82-,83+,84+/m0/s1
• InChIKey: CJESCAOPQDHHPU-JCHNAGMJSA-N
• XLogP: 27.30
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 89
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1564.27
LogP ≤ 5	27.30
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-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate?

The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate (CID 156914996) is [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate?

The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate?

The InChIKey is CJESCAOPQDHHPU-JCHNAGMJSA-N. The full InChI is InChI=1S/C88H172O17P2/c1-5-9-13-17-21-24-27-30-33-36-38-40-42-44-47-50-53-56-59-63-67-71-75-88(93)105-84(79-99-86(91)73-69-65-61-57-54-51-48-46-43-41-39-37-34-31-28-25-22-18-14-10-6-2)81-103-107(96,97)101-77-82(89)76-100-106(94,95)102-80-83(78-98-85(90)72-68-64-60-20-16-12-8-4)104-87(92)74-70-66-62-58-55-52-49-45-35-32-29-26-23-19-15-11-7-3/h82-84,89H,5-81H2,1-4H3,(H,94,95)(H,96,97)/t82-,83+,84+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate?

[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate has a molecular weight of 1564.27 g/mol, XLogP of 27.30, 89 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-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate is sourced from PubChem (CID 156914996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).