[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate

C44H84NO8P — CID 52924514

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate (PubChem CID 52924514) has the molecular formula C44H84NO8P and a molecular weight of 786.13 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate
• PubChem CID: 52924514
• Molecular Formula: C44H84NO8P
• Molecular Weight: 786.13 g/mol
• Exact Mass: 785.59
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C44H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19-20,22,42H,3-16,18,21,23-41,45H2,1-2H3,(H,48,49)/b19-17-,22-20-/t42-/m1/s1
• InChIKey: SEHASXPRKLRHPR-VZDDXLEPSA-N
• XLogP: 12.78
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.13
LogP ≤ 5	12.78
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-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate (CID 52924514) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate?

The InChIKey is SEHASXPRKLRHPR-VZDDXLEPSA-N. The full InChI is InChI=1S/C44H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19-20,22,42H,3-16,18,21,23-41,45H2,1-2H3,(H,48,49)/b19-17-,22-20-/t42-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate has a molecular weight of 786.13 g/mol, XLogP of 12.78, 42 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-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate is sourced from PubChem (CID 52924514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).