[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate

C41H80NO10P — CID 138312347

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate (PubChem CID 138312347) has the molecular formula C41H80NO10P and a molecular weight of 778.06 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate
• PubChem CID: 138312347
• Molecular Formula: C41H80NO10P
• Molecular Weight: 778.06 g/mol
• Exact Mass: 777.55
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CC(O)C(O)CCCCC
• InChI: InChI=1S/C41H80NO10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-27-31-40(45)49-35-37(36-51-53(47,48)50-34-33-42)52-41(46)32-28-24-21-18-17-19-22-26-30-39(44)38(43)29-25-6-4-2/h22,26,37-39,43-44H,3-21,23-25,27-36,42H2,1-2H3,(H,47,48)/b26-22-
• InChIKey: ZFSDOLYSEYNMHU-ROMGYVFFSA-N
• XLogP: 9.77
• TPSA: 174.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.06
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate (CID 138312347) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CC(O)C(O)CCCCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate?

The InChIKey is ZFSDOLYSEYNMHU-ROMGYVFFSA-N. The full InChI is InChI=1S/C41H80NO10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-27-31-40(45)49-35-37(36-51-53(47,48)50-34-33-42)52-41(46)32-28-24-21-18-17-19-22-26-30-39(44)38(43)29-25-6-4-2/h22,26,37-39,43-44H,3-21,23-25,27-36,42H2,1-2H3,(H,47,48)/b26-22-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate has a molecular weight of 778.06 g/mol, XLogP of 9.77, 40 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate is sourced from PubChem (CID 138312347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).