[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate

C44H78NO8P — CID 134747381

About [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate (PubChem CID 134747381) has the molecular formula C44H78NO8P and a molecular weight of 780.08 g/mol. Its IUPAC name is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
• PubChem CID: 134747381
• Molecular Formula: C44H78NO8P
• Molecular Weight: 780.08 g/mol
• Exact Mass: 779.55
• IUPAC Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25-26,30,32,42H,3-10,12,14-16,18,20,23-24,27-29,31,33-41,45H2,1-2H3,(H,48,49)/b13-11+,19-17+,22-21+,26-25+,32-30+/t42-/m0/s1
• InChIKey: LOHXVBNDSANFGT-AKXBUWNYSA-N
• XLogP: 12.11
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.08
LogP ≤ 5	12.11
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-heptadecanoyloxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

The IUPAC name of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate (CID 134747381) is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

The canonical SMILES for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

The InChIKey is LOHXVBNDSANFGT-AKXBUWNYSA-N. The full InChI is InChI=1S/C44H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25-26,30,32,42H,3-10,12,14-16,18,20,23-24,27-29,31,33-41,45H2,1-2H3,(H,48,49)/b13-11+,19-17+,22-21+,26-25+,32-30+/t42-/m0/s1.

What are the key properties of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate has a molecular weight of 780.08 g/mol, XLogP of 12.11, 39 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-heptadecanoyloxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 134747381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).