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

C47H89O10P — CID 134741697

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

[(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] tricosanoate (PubChem CID 134741697) has the molecular formula C47H89O10P and a molecular weight of 845.19 g/mol. Its IUPAC name is [(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] tricosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] tricosanoate
• PubChem CID: 134741697
• Molecular Formula: C47H89O10P
• Molecular Weight: 845.19 g/mol
• Exact Mass: 844.62
• IUPAC Name: [(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] tricosanoate
• SMILES: CCCCCC/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](O)CO
• InChI: InChI=1S/C47H89O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-38-46(50)54-42-45(43-56-58(52,53)55-41-44(49)40-48)57-47(51)39-37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h14,16,18,24,44-45,48-49H,3-13,15,17,19-23,25-43H2,1-2H3,(H,52,53)/b16-14+,24-18+/t44-,45-/m1/s1
• InChIKey: JOHTZFBXJCHKNA-PRVNOHTBSA-N
• XLogP: 12.95
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 45
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.19
LogP ≤ 5	12.95
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-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] tricosanoate?

The IUPAC name of [(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] tricosanoate (CID 134741697) is [(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] tricosanoate.

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

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

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

The InChIKey is JOHTZFBXJCHKNA-PRVNOHTBSA-N. The full InChI is InChI=1S/C47H89O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-38-46(50)54-42-45(43-56-58(52,53)55-41-44(49)40-48)57-47(51)39-37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h14,16,18,24,44-45,48-49H,3-13,15,17,19-23,25-43H2,1-2H3,(H,52,53)/b16-14+,24-18+/t44-,45-/m1/s1.

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

[(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] tricosanoate has a molecular weight of 845.19 g/mol, XLogP of 12.95, 45 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] tricosanoate is sourced from PubChem (CID 134741697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).