[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate

C40H74NO8P — CID 134759235

About [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate (PubChem CID 134759235) has the molecular formula C40H74NO8P and a molecular weight of 728.01 g/mol. Its IUPAC name is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate
• PubChem CID: 134759235
• Molecular Formula: C40H74NO8P
• Molecular Weight: 728.01 g/mol
• Exact Mass: 727.52
• IUPAC Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate
• SMILES: CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C40H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41)49-40(43)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h17-18,20-21,24,26,38H,3-16,19,22-23,25,27-37,41H2,1-2H3,(H,44,45)/b18-17+,21-20+,26-24+/t38-/m0/s1
• InChIKey: PSURXMZIAXZYTD-ISKQAIOBSA-N
• XLogP: 10.99
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.01
LogP ≤ 5	10.99
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 [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The IUPAC name of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate (CID 134759235) is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate.

What is the SMILES notation for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The canonical SMILES for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate is CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The InChIKey is PSURXMZIAXZYTD-ISKQAIOBSA-N. The full InChI is InChI=1S/C40H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41)49-40(43)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h17-18,20-21,24,26,38H,3-16,19,22-23,25,27-37,41H2,1-2H3,(H,44,45)/b18-17+,21-20+,26-24+/t38-/m0/s1.

What are the key properties of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate has a molecular weight of 728.01 g/mol, XLogP of 10.99, 37 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-pentadecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate is sourced from PubChem (CID 134759235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).