[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate

C36H64NO8P — CID 134728973

About [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate (PubChem CID 134728973) has the molecular formula C36H64NO8P and a molecular weight of 669.88 g/mol. Its IUPAC name is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate
• PubChem CID: 134728973
• Molecular Formula: C36H64NO8P
• Molecular Weight: 669.88 g/mol
• Exact Mass: 669.44
• IUPAC Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C36H64NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,19,21,34H,3-4,6,8-10,12,14-15,18,20,22-33,37H2,1-2H3,(H,40,41)/b7-5+,13-11+,17-16+,21-19+/t34-/m0/s1
• InChIKey: FCRFLGDIBYZROC-ANAOUPLWSA-N
• XLogP: 9.21
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.88
LogP ≤ 5	9.21
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 [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

The IUPAC name of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate (CID 134728973) is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate.

What is the SMILES notation for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

The canonical SMILES for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate is CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

The InChIKey is FCRFLGDIBYZROC-ANAOUPLWSA-N. The full InChI is InChI=1S/C36H64NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,19,21,34H,3-4,6,8-10,12,14-15,18,20,22-33,37H2,1-2H3,(H,40,41)/b7-5+,13-11+,17-16+,21-19+/t34-/m0/s1.

What are the key properties of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate has a molecular weight of 669.88 g/mol, XLogP of 9.21, 32 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate is sourced from PubChem (CID 134728973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).