[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate

C47H82NO8P — CID 134737757

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate (PubChem CID 134737757) has the molecular formula C47H82NO8P and a molecular weight of 820.15 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate
• PubChem CID: 134737757
• Molecular Formula: C47H82NO8P
• Molecular Weight: 820.15 g/mol
• Exact Mass: 819.58
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C47H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,25,27,31,33,45H,3-5,7,9-11,13,15-16,21-24,26,28-30,32,34-44,48H2,1-2H3,(H,51,52)/b8-6+,14-12+,19-17+,20-18+,27-25+,33-31+/t45-/m1/s1
• InChIKey: IEZCCXOJDQMZKU-WBYCYXHFSA-N
• XLogP: 13.05
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.15
LogP ≤ 5	13.05
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-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate (CID 134737757) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate?

The InChIKey is IEZCCXOJDQMZKU-WBYCYXHFSA-N. The full InChI is InChI=1S/C47H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,25,27,31,33,45H,3-5,7,9-11,13,15-16,21-24,26,28-30,32,34-44,48H2,1-2H3,(H,51,52)/b8-6+,14-12+,19-17+,20-18+,27-25+,33-31+/t45-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate has a molecular weight of 820.15 g/mol, XLogP of 13.05, 41 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-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate is sourced from PubChem (CID 134737757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).