[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (9E,12E)-octadeca-9,12-dienoate

C41H76NO8P — CID 134761714

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (9E,12E)-octadeca-9,12-dienoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (9E,12E)-octadeca-9,12-dienoate (PubChem CID 134761714) has the molecular formula C41H76NO8P and a molecular weight of 742.03 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (9E,12E)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (9E,12E)-octadeca-9,12-dienoate
• PubChem CID: 134761714
• Molecular Formula: C41H76NO8P
• Molecular Weight: 742.03 g/mol
• Exact Mass: 741.53
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (9E,12E)-octadeca-9,12-dienoate
• SMILES: C=CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3,12,14,18,20,39H,1,4-11,13,15-17,19,21-38,42H2,2H3,(H,45,46)/b14-12+,20-18+/t39-/m1/s1
• InChIKey: QPEJWMSAPFPHID-UPEXQQRFSA-N
• XLogP: 11.38
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.03
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (9E,12E)-octadeca-9,12-dienoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (9E,12E)-octadeca-9,12-dienoate (CID 134761714) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (9E,12E)-octadeca-9,12-dienoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (9E,12E)-octadeca-9,12-dienoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (9E,12E)-octadeca-9,12-dienoate is C=CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (9E,12E)-octadeca-9,12-dienoate?

The InChIKey is QPEJWMSAPFPHID-UPEXQQRFSA-N. The full InChI is InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3,12,14,18,20,39H,1,4-11,13,15-17,19,21-38,42H2,2H3,(H,45,46)/b14-12+,20-18+/t39-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (9E,12E)-octadeca-9,12-dienoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (9E,12E)-octadeca-9,12-dienoate has a molecular weight of 742.03 g/mol, XLogP of 11.38, 39 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (9E,12E)-octadeca-9,12-dienoate is sourced from PubChem (CID 134761714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).