[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (Z)-icos-11-enoate

C44H79O11P — CID 156972895

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (Z)-icos-11-enoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (Z)-icos-11-enoate (PubChem CID 156972895) has the molecular formula C44H79O11P and a molecular weight of 815.08 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (Z)-icos-11-enoate
• PubChem CID: 156972895
• Molecular Formula: C44H79O11P
• Molecular Weight: 815.08 g/mol
• Exact Mass: 814.54
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (Z)-icos-11-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC
• InChI: InChI=1S/C44H79O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-23-26-30-34-43(48)52-38-42(39-54-56(50,51)53-37-41(47)36-45)55-44(49)35-31-27-24-21-18-19-22-25-29-33-40(46)32-28-6-4-2/h12-13,22,25,29,33,41-42,45,47H,3-11,14-21,23-24,26-28,30-32,34-39H2,1-2H3,(H,50,51)/b13-12-,25-22-,33-29+/t41-,42+/m0/s1
• InChIKey: IXWZMMBAODGJFM-NBWNSRHVSA-N
• XLogP: 10.74
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 41
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.08
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (Z)-icos-11-enoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (Z)-icos-11-enoate (CID 156972895) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (Z)-icos-11-enoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (Z)-icos-11-enoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (Z)-icos-11-enoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (Z)-icos-11-enoate?

The InChIKey is IXWZMMBAODGJFM-NBWNSRHVSA-N. The full InChI is InChI=1S/C44H79O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-23-26-30-34-43(48)52-38-42(39-54-56(50,51)53-37-41(47)36-45)55-44(49)35-31-27-24-21-18-19-22-25-29-33-40(46)32-28-6-4-2/h12-13,22,25,29,33,41-42,45,47H,3-11,14-21,23-24,26-28,30-32,34-39H2,1-2H3,(H,50,51)/b13-12-,25-22-,33-29+/t41-,42+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (Z)-icos-11-enoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (Z)-icos-11-enoate has a molecular weight of 815.08 g/mol, XLogP of 10.74, 41 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (Z)-icos-11-enoate is sourced from PubChem (CID 156972895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).