[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate

C53H100NO8P — CID 134721071

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate (PubChem CID 134721071) has the molecular formula C53H100NO8P and a molecular weight of 910.36 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate
• PubChem CID: 134721071
• Molecular Formula: C53H100NO8P
• Molecular Weight: 910.36 g/mol
• Exact Mass: 909.72
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H100NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-53(56)62-51(50-61-63(57,58)60-48-47-54)49-59-52(55)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,38,40,51H,3-11,13,15-17,19,21-37,39,41-50,54H2,1-2H3,(H,57,58)/b14-12+,20-18+,40-38+/t51-/m1/s1
• InChIKey: BIRZNGQYWRSOAZ-NDORRSEFSA-N
• XLogP: 16.07
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 50
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.36
LogP ≤ 5	16.07
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 [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate (CID 134721071) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate is CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate?

The InChIKey is BIRZNGQYWRSOAZ-NDORRSEFSA-N. The full InChI is InChI=1S/C53H100NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-53(56)62-51(50-61-63(57,58)60-48-47-54)49-59-52(55)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,38,40,51H,3-11,13,15-17,19,21-37,39,41-50,54H2,1-2H3,(H,57,58)/b14-12+,20-18+,40-38+/t51-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate has a molecular weight of 910.36 g/mol, XLogP of 16.07, 50 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate is sourced from PubChem (CID 134721071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).