[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate

C47H86NO9P — CID 156987989

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate (PubChem CID 156987989) has the molecular formula C47H86NO9P and a molecular weight of 840.18 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate
• PubChem CID: 156987989
• Molecular Formula: C47H86NO9P
• Molecular Weight: 840.18 g/mol
• Exact Mass: 839.60
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate
• SMILES: CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C47H86NO9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28-31-35-39-47(51)57-45(43-56-58(52,53)55-41-40-48)42-54-46(50)38-34-30-27-25-22-23-26-29-33-37-44(49)36-32-6-4-2/h6,12-13,26,29,32-33,37,44-45,49H,3-5,7-11,14-25,27-28,30-31,34-36,38-43,48H2,1-2H3,(H,52,53)/b13-12-,29-26+,32-6+,37-33+/t44?,45-/m1/s1
• InChIKey: BCTFZMCXKZMBQW-ZEOHNAOJSA-N
• XLogP: 12.47
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 43
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.18
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	3
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate (CID 156987989) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate is CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate?

The InChIKey is BCTFZMCXKZMBQW-ZEOHNAOJSA-N. The full InChI is InChI=1S/C47H86NO9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28-31-35-39-47(51)57-45(43-56-58(52,53)55-41-40-48)42-54-46(50)38-34-30-27-25-22-23-26-29-33-37-44(49)36-32-6-4-2/h6,12-13,26,29,32-33,37,44-45,49H,3-5,7-11,14-25,27-28,30-31,34-36,38-43,48H2,1-2H3,(H,52,53)/b13-12-,29-26+,32-6+,37-33+/t44?,45-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate has a molecular weight of 840.18 g/mol, XLogP of 12.47, 43 rotatable bonds, 3 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-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate is sourced from PubChem (CID 156987989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).