[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate

C47H88NO9P — CID 156987957

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate (PubChem CID 156987957) has the molecular formula C47H88NO9P and a molecular weight of 842.19 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate
• PubChem CID: 156987957
• Molecular Formula: C47H88NO9P
• Molecular Weight: 842.19 g/mol
• Exact Mass: 841.62
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CC1OC1CCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C47H88NO9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-34-38-47(50)56-43(42-55-58(51,52)54-40-39-48)41-53-46(49)37-33-29-26-24-23-25-28-32-36-45-44(57-45)35-31-6-4-2/h12-13,28,32,43-45H,3-11,14-27,29-31,33-42,48H2,1-2H3,(H,51,52)/b13-12-,32-28-/t43-,44?,45?/m1/s1
• InChIKey: MGTOYNJODUHXTL-GKQQTHHISA-N
• XLogP: 12.94
• TPSA: 146.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 44
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.19
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate (CID 156987957) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate is CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CC1OC1CCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate?

The InChIKey is MGTOYNJODUHXTL-GKQQTHHISA-N. The full InChI is InChI=1S/C47H88NO9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-34-38-47(50)56-43(42-55-58(51,52)54-40-39-48)41-53-46(49)37-33-29-26-24-23-25-28-32-36-45-44(57-45)35-31-6-4-2/h12-13,28,32,43-45H,3-11,14-27,29-31,33-42,48H2,1-2H3,(H,51,52)/b13-12-,32-28-/t43-,44?,45?/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate has a molecular weight of 842.19 g/mol, XLogP of 12.94, 44 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate is sourced from PubChem (CID 156987957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).