[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate

C41H68NO8P — CID 134733514

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate (PubChem CID 134733514) has the molecular formula C41H68NO8P and a molecular weight of 733.97 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate
• PubChem CID: 134733514
• Molecular Formula: C41H68NO8P
• Molecular Weight: 733.97 g/mol
• Exact Mass: 733.47
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC
• InChI: InChI=1S/C41H68NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23,25,39H,3-4,9-10,15-16,21-22,24,26-38,42H2,1-2H3,(H,45,46)/b7-5+,8-6+,13-11+,14-12+,19-17+,20-18+,25-23+/t39-/m1/s1
• InChIKey: GSEMAEHMTNTKJO-RHEWPGPSSA-N
• XLogP: 10.49
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.97
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate (CID 134733514) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate is CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate?

The InChIKey is GSEMAEHMTNTKJO-RHEWPGPSSA-N. The full InChI is InChI=1S/C41H68NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23,25,39H,3-4,9-10,15-16,21-22,24,26-38,42H2,1-2H3,(H,45,46)/b7-5+,8-6+,13-11+,14-12+,19-17+,20-18+,25-23+/t39-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate has a molecular weight of 733.97 g/mol, XLogP of 10.49, 34 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 134733514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).