[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] henicosanoate

C46H86NO8P — CID 134784026

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] henicosanoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] henicosanoate (PubChem CID 134784026) has the molecular formula C46H86NO8P and a molecular weight of 812.17 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] henicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] henicosanoate
• PubChem CID: 134784026
• Molecular Formula: C46H86NO8P
• Molecular Weight: 812.17 g/mol
• Exact Mass: 811.61
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] henicosanoate
• SMILES: CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H86NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,24,26,30,32,44H,3-17,19,21-23,25,27-29,31,33-43,47H2,1-2H3,(H,50,51)/b20-18+,26-24+,32-30+/t44-/m1/s1
• InChIKey: ZGOUQKKNJFSDEO-FLGYOEKFSA-N
• XLogP: 13.34
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.17
LogP ≤ 5	13.34
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-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] henicosanoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] henicosanoate (CID 134784026) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] henicosanoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] henicosanoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] henicosanoate is CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] henicosanoate?

The InChIKey is ZGOUQKKNJFSDEO-FLGYOEKFSA-N. The full InChI is InChI=1S/C46H86NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,24,26,30,32,44H,3-17,19,21-23,25,27-29,31,33-43,47H2,1-2H3,(H,50,51)/b20-18+,26-24+,32-30+/t44-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] henicosanoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] henicosanoate has a molecular weight of 812.17 g/mol, XLogP of 13.34, 43 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-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] henicosanoate is sourced from PubChem (CID 134784026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).