[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-docos-13-enoate

C45H82NO9P — CID 156987221

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-docos-13-enoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-docos-13-enoate (PubChem CID 156987221) has the molecular formula C45H82NO9P and a molecular weight of 812.12 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-docos-13-enoate
• PubChem CID: 156987221
• Molecular Formula: C45H82NO9P
• Molecular Weight: 812.12 g/mol
• Exact Mass: 811.57
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-docos-13-enoate
• SMILES: CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C45H82NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-28-33-37-45(49)55-43(41-54-56(50,51)53-39-38-46)40-52-44(48)36-32-29-25-27-31-35-42(47)34-30-26-23-10-8-6-4-2/h14-15,23,26,30,34,43H,3-13,16-22,24-25,27-29,31-33,35-41,46H2,1-2H3,(H,50,51)/b15-14-,26-23-,34-30+/t43-/m1/s1
• InChIKey: ZGTLUQPDCOETMQ-WAAGGDJZSA-N
• XLogP: 12.12
• TPSA: 151.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.12
LogP ≤ 5	12.12
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': '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-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-docos-13-enoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-docos-13-enoate (CID 156987221) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-docos-13-enoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-docos-13-enoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-docos-13-enoate is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-docos-13-enoate?

The InChIKey is ZGTLUQPDCOETMQ-WAAGGDJZSA-N. The full InChI is InChI=1S/C45H82NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-28-33-37-45(49)55-43(41-54-56(50,51)53-39-38-46)40-52-44(48)36-32-29-25-27-31-35-42(47)34-30-26-23-10-8-6-4-2/h14-15,23,26,30,34,43H,3-13,16-22,24-25,27-29,31-33,35-41,46H2,1-2H3,(H,50,51)/b15-14-,26-23-,34-30+/t43-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-docos-13-enoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-docos-13-enoate has a molecular weight of 812.12 g/mol, XLogP of 12.12, 42 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-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-docos-13-enoate is sourced from PubChem (CID 156987221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).