[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate

C38H70NO9P — CID 156964187

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate (PubChem CID 156964187) has the molecular formula C38H70NO9P and a molecular weight of 715.95 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
• PubChem CID: 156964187
• Molecular Formula: C38H70NO9P
• Molecular Weight: 715.95 g/mol
• Exact Mass: 715.48
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
• SMILES: CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC
• InChI: InChI=1S/C38H70NO9P/c1-3-5-7-8-9-10-11-12-15-18-21-25-29-37(41)45-33-36(34-47-49(43,44)46-32-31-39)48-38(42)30-26-22-19-16-13-14-17-20-24-28-35(40)27-23-6-4-2/h17,20,24,28,36H,3-16,18-19,21-23,25-27,29-34,39H2,1-2H3,(H,43,44)/b20-17-,28-24+/t36-/m1/s1
• InChIKey: OGZKSMKXUKTNKI-LFCMMENISA-N
• XLogP: 9.62
• TPSA: 151.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.95
LogP ≤ 5	9.62
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': '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-pentadecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate (CID 156964187) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate is CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The InChIKey is OGZKSMKXUKTNKI-LFCMMENISA-N. The full InChI is InChI=1S/C38H70NO9P/c1-3-5-7-8-9-10-11-12-15-18-21-25-29-37(41)45-33-36(34-47-49(43,44)46-32-31-39)48-38(42)30-26-22-19-16-13-14-17-20-24-28-35(40)27-23-6-4-2/h17,20,24,28,36H,3-16,18-19,21-23,25-27,29-34,39H2,1-2H3,(H,43,44)/b20-17-,28-24+/t36-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate has a molecular weight of 715.95 g/mol, XLogP of 9.62, 36 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-pentadecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate is sourced from PubChem (CID 156964187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).