[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] tricosanoate

C46H84NO8P — CID 134729717

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] tricosanoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] tricosanoate (PubChem CID 134729717) has the molecular formula C46H84NO8P and a molecular weight of 810.15 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] tricosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] tricosanoate
• PubChem CID: 134729717
• Molecular Formula: C46H84NO8P
• Molecular Weight: 810.15 g/mol
• Exact Mass: 809.59
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] tricosanoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C46H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47)55-46(49)39-37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,18,24,44H,3-5,7,9,11,13,15,17,19-23,25-43,47H2,1-2H3,(H,50,51)/b8-6+,12-10+,16-14+,24-18+/t44-/m1/s1
• InChIKey: FJKZMOLJDOQWGW-QLCXDUMESA-N
• XLogP: 13.11
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.15
LogP ≤ 5	13.11
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] tricosanoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] tricosanoate (CID 134729717) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] tricosanoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] tricosanoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] tricosanoate is CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] tricosanoate?

The InChIKey is FJKZMOLJDOQWGW-QLCXDUMESA-N. The full InChI is InChI=1S/C46H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47)55-46(49)39-37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,18,24,44H,3-5,7,9,11,13,15,17,19-23,25-43,47H2,1-2H3,(H,50,51)/b8-6+,12-10+,16-14+,24-18+/t44-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] tricosanoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] tricosanoate has a molecular weight of 810.15 g/mol, XLogP of 13.11, 42 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] tricosanoate is sourced from PubChem (CID 134729717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).