[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] docosa-2,4,6,8,10,12-hexaenoate

C45H78NO7P — CID 89235701

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] docosa-2,4,6,8,10,12-hexaenoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] docosa-2,4,6,8,10,12-hexaenoate (PubChem CID 89235701) has the molecular formula C45H78NO7P and a molecular weight of 776.09 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] docosa-2,4,6,8,10,12-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] docosa-2,4,6,8,10,12-hexaenoate
• PubChem CID: 89235701
• Molecular Formula: C45H78NO7P
• Molecular Weight: 776.09 g/mol
• Exact Mass: 775.55
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] docosa-2,4,6,8,10,12-hexaenoate
• SMILES: CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h19,21-24,26,28,30,32,34,36-38,40,44H,3-18,20,25,27,29,31,33,35,39,41-43,46H2,1-2H3,(H,48,49)/b21-19?,23-22?,26-24?,30-28?,34-32?,38-36?,40-37-/t44-/m1/s1
• InChIKey: RYPBGNFYLSSHAZ-WAMDQTLXSA-N
• XLogP: 12.87
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.09
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] docosa-2,4,6,8,10,12-hexaenoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] docosa-2,4,6,8,10,12-hexaenoate (CID 89235701) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] docosa-2,4,6,8,10,12-hexaenoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] docosa-2,4,6,8,10,12-hexaenoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] docosa-2,4,6,8,10,12-hexaenoate is CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] docosa-2,4,6,8,10,12-hexaenoate?

The InChIKey is RYPBGNFYLSSHAZ-WAMDQTLXSA-N. The full InChI is InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h19,21-24,26,28,30,32,34,36-38,40,44H,3-18,20,25,27,29,31,33,35,39,41-43,46H2,1-2H3,(H,48,49)/b21-19?,23-22?,26-24?,30-28?,34-32?,38-36?,40-37-/t44-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] docosa-2,4,6,8,10,12-hexaenoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] docosa-2,4,6,8,10,12-hexaenoate has a molecular weight of 776.09 g/mol, XLogP of 12.87, 39 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] docosa-2,4,6,8,10,12-hexaenoate is sourced from PubChem (CID 89235701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).