[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] hexacosanoate

C49H94NO8P — CID 134720372

About [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] hexacosanoate

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] hexacosanoate (PubChem CID 134720372) has the molecular formula C49H94NO8P and a molecular weight of 856.26 g/mol. Its IUPAC name is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] hexacosanoate.

Molecular Properties

• Compound Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] hexacosanoate
• PubChem CID: 134720372
• Molecular Formula: C49H94NO8P
• Molecular Weight: 856.26 g/mol
• Exact Mass: 855.67
• IUPAC Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] hexacosanoate
• SMILES: CCCCCC/C=C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C49H94NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h14,16,18,27,47H,3-13,15,17,19-26,28-46,50H2,1-2H3,(H,53,54)/b16-14+,27-18+/t47-/m0/s1
• InChIKey: BCDFHNFUDNGRPE-XNIJHVSQSA-N
• XLogP: 14.73
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 47
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.26
LogP ≤ 5	14.73
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] hexacosanoate?

The IUPAC name of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] hexacosanoate (CID 134720372) is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] hexacosanoate.

What is the SMILES notation for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] hexacosanoate?

The canonical SMILES for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] hexacosanoate is CCCCCC/C=C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] hexacosanoate?

The InChIKey is BCDFHNFUDNGRPE-XNIJHVSQSA-N. The full InChI is InChI=1S/C49H94NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h14,16,18,27,47H,3-13,15,17,19-26,28-46,50H2,1-2H3,(H,53,54)/b16-14+,27-18+/t47-/m0/s1.

What are the key properties of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] hexacosanoate?

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] hexacosanoate has a molecular weight of 856.26 g/mol, XLogP of 14.73, 47 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] hexacosanoate is sourced from PubChem (CID 134720372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).