[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate

C36H56NO8P — CID 134771839

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate (PubChem CID 134771839) has the molecular formula C36H56NO8P and a molecular weight of 661.82 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate
• PubChem CID: 134771839
• Molecular Formula: C36H56NO8P
• Molecular Weight: 661.82 g/mol
• Exact Mass: 661.37
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCC/C=C/C/C=C/C/C=C/CC)COP(=O)(O)OCCN
• InChI: InChI=1S/C36H56NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-9,11-15,17-21,23,34H,3-4,10,16,22,24-33,37H2,1-2H3,(H,40,41)/b7-5+,8-6+,11-9+,14-12+,15-13+,19-17+,20-18+,23-21+
• InChIKey: UVTMOQKKBRQFEI-IVBQCGMHSA-N
• XLogP: 8.31
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.82
LogP ≤ 5	8.31
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate (CID 134771839) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCC/C=C/C/C=C/C/C=C/CC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate?

The InChIKey is UVTMOQKKBRQFEI-IVBQCGMHSA-N. The full InChI is InChI=1S/C36H56NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-9,11-15,17-21,23,34H,3-4,10,16,22,24-33,37H2,1-2H3,(H,40,41)/b7-5+,8-6+,11-9+,14-12+,15-13+,19-17+,20-18+,23-21+.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate has a molecular weight of 661.82 g/mol, XLogP of 8.31, 28 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate is sourced from PubChem (CID 134771839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).