[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate

C39H70NO9P — CID 156964395

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate (PubChem CID 156964395) has the molecular formula C39H70NO9P and a molecular weight of 727.96 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
• PubChem CID: 156964395
• Molecular Formula: C39H70NO9P
• Molecular Weight: 727.96 g/mol
• Exact Mass: 727.48
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C39H70NO9P/c1-3-5-7-8-9-10-11-12-13-16-20-23-27-31-39(43)49-37(35-48-50(44,45)47-33-32-40)34-46-38(42)30-26-22-19-17-14-15-18-21-25-29-36(41)28-24-6-4-2/h10-11,18,21,25,29,37H,3-9,12-17,19-20,22-24,26-28,30-35,40H2,1-2H3,(H,44,45)/b11-10-,21-18-,29-25+/t37-/m1/s1
• InChIKey: IWMSETFVMSZFAL-QEJKRWBHSA-N
• XLogP: 9.78
• TPSA: 151.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.96
LogP ≤ 5	9.78
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)-hexadec-9-enoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate (CID 156964395) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate is CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The InChIKey is IWMSETFVMSZFAL-QEJKRWBHSA-N. The full InChI is InChI=1S/C39H70NO9P/c1-3-5-7-8-9-10-11-12-13-16-20-23-27-31-39(43)49-37(35-48-50(44,45)47-33-32-40)34-46-38(42)30-26-22-19-17-14-15-18-21-25-29-36(41)28-24-6-4-2/h10-11,18,21,25,29,37H,3-9,12-17,19-20,22-24,26-28,30-35,40H2,1-2H3,(H,44,45)/b11-10-,21-18-,29-25+/t37-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate has a molecular weight of 727.96 g/mol, XLogP of 9.78, 36 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)-hexadec-9-enoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate is sourced from PubChem (CID 156964395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).