[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] nonadecanoate

C43H81O10P — CID 134780652

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] nonadecanoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] nonadecanoate (PubChem CID 134780652) has the molecular formula C43H81O10P and a molecular weight of 789.08 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] nonadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] nonadecanoate
• PubChem CID: 134780652
• Molecular Formula: C43H81O10P
• Molecular Weight: 789.08 g/mol
• Exact Mass: 788.56
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] nonadecanoate
• SMILES: CCCCCC/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C43H81O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h14,16,18,20,40-41,44-45H,3-13,15,17,19,21-39H2,1-2H3,(H,48,49)/b16-14+,20-18+/t40-,41+/m0/s1
• InChIKey: YBOMXIOUYXJMHJ-MKQORYSSSA-N
• XLogP: 11.39
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.08
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] nonadecanoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] nonadecanoate (CID 134780652) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] nonadecanoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] nonadecanoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] nonadecanoate is CCCCCC/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] nonadecanoate?

The InChIKey is YBOMXIOUYXJMHJ-MKQORYSSSA-N. The full InChI is InChI=1S/C43H81O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h14,16,18,20,40-41,44-45H,3-13,15,17,19,21-39H2,1-2H3,(H,48,49)/b16-14+,20-18+/t40-,41+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] nonadecanoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] nonadecanoate has a molecular weight of 789.08 g/mol, XLogP of 11.39, 41 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] nonadecanoate is sourced from PubChem (CID 134780652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).