[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate

C57H108NO7P — CID 164510255

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate (PubChem CID 164510255) has the molecular formula C57H108NO7P and a molecular weight of 950.46 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate
• PubChem CID: 164510255
• Molecular Formula: C57H108NO7P
• Molecular Weight: 950.46 g/mol
• Exact Mass: 949.79
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C57H108NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-52-62-54-56(55-64-66(60,61)63-53-51-58)65-57(59)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,56H,3-5,7,9-11,13,15-17,19,21-23,25,27-55,58H2,1-2H3,(H,60,61)/b8-6-,14-12-,20-18-,26-24-
• InChIKey: ZZJRMHJLRJSFFO-QLXZSTJSSA-N
• XLogP: 17.88
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 54
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.46
LogP ≤ 5	17.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate (CID 164510255) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The InChIKey is ZZJRMHJLRJSFFO-QLXZSTJSSA-N. The full InChI is InChI=1S/C57H108NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-52-62-54-56(55-64-66(60,61)63-53-51-58)65-57(59)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,56H,3-5,7,9-11,13,15-17,19,21-23,25,27-55,58H2,1-2H3,(H,60,61)/b8-6-,14-12-,20-18-,26-24-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate has a molecular weight of 950.46 g/mol, XLogP of 17.88, 54 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate is sourced from PubChem (CID 164510255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).