[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate

C47H88NO7P — CID 164503775

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate (PubChem CID 164503775) has the molecular formula C47H88NO7P and a molecular weight of 810.19 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate.

Molecular Properties

• Compound Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate
• PubChem CID: 164503775
• Molecular Formula: C47H88NO7P
• Molecular Weight: 810.19 g/mol
• Exact Mass: 809.63
• IUPAC Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN
• InChI: InChI=1S/C47H88NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-47(50)53-44-46(49)45-55-56(51,52)54-43-42-48/h3-4,6-7,9-10,12-13,46,49H,2,5,8,11,14-45,48H2,1H3,(H,51,52)/b4-3-,7-6-,10-9-,13-12-
• InChIKey: ZMSWWZJLMYWNHB-LTKCOYKYSA-N
• XLogP: 13.71
• TPSA: 128.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.19
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate?

The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate (CID 164503775) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate.

What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate?

The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN.

What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate?

The InChIKey is ZMSWWZJLMYWNHB-LTKCOYKYSA-N. The full InChI is InChI=1S/C47H88NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-47(50)53-44-46(49)45-55-56(51,52)54-43-42-48/h3-4,6-7,9-10,12-13,46,49H,2,5,8,11,14-45,48H2,1H3,(H,51,52)/b4-3-,7-6-,10-9-,13-12-.

What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate?

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate has a molecular weight of 810.19 g/mol, XLogP of 13.71, 44 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate is sourced from PubChem (CID 164503775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).