[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate

C41H70NO9P — CID 133053164

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate (PubChem CID 133053164) has the molecular formula C41H70NO9P and a molecular weight of 751.98 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate
• PubChem CID: 133053164
• Molecular Formula: C41H70NO9P
• Molecular Weight: 751.98 g/mol
• Exact Mass: 751.48
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate
• SMILES: CCC=CCC=CCC=CCC=CC=CC(O)CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C41H70NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-38(43)31-29-33-41(45)51-39(37-50-52(46,47)49-35-34-42)36-48-40(44)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,23,25,27,30,38-39,43H,3-4,6,8-10,12,15,18,20-22,24,26,28-29,31-37,42H2,1-2H3,(H,46,47)
• InChIKey: SYSAUTIDYBPVAJ-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.98
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-hexadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate (CID 133053164) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate is CCC=CCC=CCC=CCC=CC=CC(O)CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The InChIKey is SYSAUTIDYBPVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H70NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-38(43)31-29-33-41(45)51-39(37-50-52(46,47)49-35-34-42)36-48-40(44)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,23,25,27,30,38-39,43H,3-4,6,8-10,12,15,18,20-22,24,26,28-29,31-37,42H2,1-2H3,(H,46,47).

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate has a molecular weight of 751.98 g/mol, XLogP of 9.68, 35 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate is sourced from PubChem (CID 133053164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).