[3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate

C43H79O10P — CID 134731868

About [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate

[3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate (PubChem CID 134731868) has the molecular formula C43H79O10P and a molecular weight of 787.07 g/mol. Its IUPAC name is [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate
• PubChem CID: 134731868
• Molecular Formula: C43H79O10P
• Molecular Weight: 787.07 g/mol
• Exact Mass: 786.54
• IUPAC Name: [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](O)CO
• InChI: InChI=1S/C43H79O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,40-41,44-45H,3-5,7,9,11,13,15,17-39H2,1-2H3,(H,48,49)/b8-6+,12-10+,16-14+/t40-,41?/m1/s1
• InChIKey: GCUDYJXMDPCMNY-UGUUNNGQSA-N
• XLogP: 11.17
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.07
LogP ≤ 5	11.17
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 [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate?

The IUPAC name of [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate (CID 134731868) is [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate.

What is the SMILES notation for [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate?

The canonical SMILES for [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate is CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](O)CO.

What is the InChIKey of [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate?

The InChIKey is GCUDYJXMDPCMNY-UGUUNNGQSA-N. The full InChI is InChI=1S/C43H79O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,40-41,44-45H,3-5,7,9,11,13,15,17-39H2,1-2H3,(H,48,49)/b8-6+,12-10+,16-14+/t40-,41?/m1/s1.

What are the key properties of [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate?

[3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate has a molecular weight of 787.07 g/mol, XLogP of 11.17, 40 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate is sourced from PubChem (CID 134731868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).