[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate

C43H72NO10P — CID 156964894

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate (PubChem CID 156964894) has the molecular formula C43H72NO10P and a molecular weight of 794.02 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
• PubChem CID: 156964894
• Molecular Formula: C43H72NO10P
• Molecular Weight: 794.02 g/mol
• Exact Mass: 793.49
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\[C@@H](O)C/C=C\CCCCC
• InChI: InChI=1S/C43H72NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-27-33-42(47)51-37-41(38-53-55(49,50)52-36-35-44)54-43(48)34-28-32-40(46)31-26-23-22-25-30-39(45)29-24-20-10-8-6-4-2/h11-12,14-15,17-18,20,22-26,30-31,39-41,45-46H,3-10,13,16,19,21,27-29,32-38,44H2,1-2H3,(H,49,50)/b12-11-,15-14-,18-17-,23-22+,24-20-,30-25+,31-26-/t39-,40-,41+/m0/s1
• InChIKey: OBHXABIETKARCW-MWSSRURLSA-N
• XLogP: 9.21
• TPSA: 174.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.02
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	4
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': '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-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate (CID 156964894) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\[C@@H](O)C/C=C\CCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The InChIKey is OBHXABIETKARCW-MWSSRURLSA-N. The full InChI is InChI=1S/C43H72NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-27-33-42(47)51-37-41(38-53-55(49,50)52-36-35-44)54-43(48)34-28-32-40(46)31-26-23-22-25-30-39(45)29-24-20-10-8-6-4-2/h11-12,14-15,17-18,20,22-26,30-31,39-41,45-46H,3-10,13,16,19,21,27-29,32-38,44H2,1-2H3,(H,49,50)/b12-11-,15-14-,18-17-,23-22+,24-20-,30-25+,31-26-/t39-,40-,41+/m0/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate has a molecular weight of 794.02 g/mol, XLogP of 9.21, 36 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate is sourced from PubChem (CID 156964894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).