[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] henicosanoate

C47H87O10P — CID 134763766

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] henicosanoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] henicosanoate (PubChem CID 134763766) has the molecular formula C47H87O10P and a molecular weight of 843.18 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] henicosanoate
• PubChem CID: 134763766
• Molecular Formula: C47H87O10P
• Molecular Weight: 843.18 g/mol
• Exact Mass: 842.60
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] henicosanoate
• SMILES: CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C47H87O10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-46(50)54-42-45(43-56-58(52,53)55-41-44(49)40-48)57-47(51)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h18,20,25,27,31,33,44-45,48-49H,3-17,19,21-24,26,28-30,32,34-43H2,1-2H3,(H,52,53)/b20-18+,27-25+,33-31+/t44-,45+/m0/s1
• InChIKey: RHMSECAZTABQSD-BQNMIWMHSA-N
• XLogP: 12.73
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 44
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.18
LogP ≤ 5	12.73
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] henicosanoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] henicosanoate (CID 134763766) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] henicosanoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] henicosanoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] henicosanoate is CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] henicosanoate?

The InChIKey is RHMSECAZTABQSD-BQNMIWMHSA-N. The full InChI is InChI=1S/C47H87O10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-46(50)54-42-45(43-56-58(52,53)55-41-44(49)40-48)57-47(51)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h18,20,25,27,31,33,44-45,48-49H,3-17,19,21-24,26,28-30,32,34-43H2,1-2H3,(H,52,53)/b20-18+,27-25+,33-31+/t44-,45+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] henicosanoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] henicosanoate has a molecular weight of 843.18 g/mol, XLogP of 12.73, 44 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-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] henicosanoate is sourced from PubChem (CID 134763766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).