[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate

C43H78NO9P — CID 156965363

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate (PubChem CID 156965363) has the molecular formula C43H78NO9P and a molecular weight of 784.07 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate
• PubChem CID: 156965363
• Molecular Formula: C43H78NO9P
• Molecular Weight: 784.07 g/mol
• Exact Mass: 783.54
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate
• SMILES: CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C43H78NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-31-35-43(47)53-41(39-52-54(48,49)51-37-36-44)38-50-42(46)34-30-27-23-25-29-33-40(45)32-28-24-21-10-8-6-4-2/h6,8,14-15,21,24,28,32,40-41,45H,3-5,7,9-13,16-20,22-23,25-27,29-31,33-39,44H2,1-2H3,(H,48,49)/b8-6+,15-14-,24-21+,32-28+/t40?,41-/m1/s1
• InChIKey: OBDNUYSSZPNCTM-PJCODNDQSA-N
• XLogP: 10.91
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.07
LogP ≤ 5	10.91
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate (CID 156965363) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate is CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate?

The InChIKey is OBDNUYSSZPNCTM-PJCODNDQSA-N. The full InChI is InChI=1S/C43H78NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-31-35-43(47)53-41(39-52-54(48,49)51-37-36-44)38-50-42(46)34-30-27-23-25-29-33-40(45)32-28-24-21-10-8-6-4-2/h6,8,14-15,21,24,28,32,40-41,45H,3-5,7,9-13,16-20,22-23,25-27,29-31,33-39,44H2,1-2H3,(H,48,49)/b8-6+,15-14-,24-21+,32-28+/t40?,41-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate has a molecular weight of 784.07 g/mol, XLogP of 10.91, 39 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate is sourced from PubChem (CID 156965363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).