[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

C41H74NO9P — CID 156964597

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (PubChem CID 156964597) has the molecular formula C41H74NO9P and a molecular weight of 756.01 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
• PubChem CID: 156964597
• Molecular Formula: C41H74NO9P
• Molecular Weight: 756.01 g/mol
• Exact Mass: 755.51
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
• SMILES: CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C41H74NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-24-29-33-41(45)51-39(37-50-52(46,47)49-35-34-42)36-48-40(44)32-28-25-21-23-27-31-38(43)30-26-22-19-10-8-6-4-2/h12-13,19,22,26,30,39H,3-11,14-18,20-21,23-25,27-29,31-37,42H2,1-2H3,(H,46,47)/b13-12-,22-19-,30-26+/t39-/m1/s1
• InChIKey: IJWQJYAKKUZPRJ-TXDPMKEISA-N
• XLogP: 10.56
• TPSA: 151.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.01
LogP ≤ 5	10.56
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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (CID 156964597) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\CCCCCC.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The InChIKey is IJWQJYAKKUZPRJ-TXDPMKEISA-N. The full InChI is InChI=1S/C41H74NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-24-29-33-41(45)51-39(37-50-52(46,47)49-35-34-42)36-48-40(44)32-28-25-21-23-27-31-38(43)30-26-22-19-10-8-6-4-2/h12-13,19,22,26,30,39H,3-11,14-18,20-21,23-25,27-29,31-37,42H2,1-2H3,(H,46,47)/b13-12-,22-19-,30-26+/t39-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate has a molecular weight of 756.01 g/mol, XLogP of 10.56, 38 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is sourced from PubChem (CID 156964597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).