[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate

C47H72NO8P — CID 75957827

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 75957827) has the molecular formula C47H72NO8P and a molecular weight of 810.07 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 75957827
• Molecular Formula: C47H72NO8P
• Molecular Weight: 810.07 g/mol
• Exact Mass: 809.50
• IUPAC Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC
• InChI: InChI=1S/C47H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24,26-29,32-35,45H,3-4,9-10,15-16,21,23,25,30-31,36-44,48H2,1-2H3,(H,51,52)
• InChIKey: CTRNDOXRTRKMSK-UHFFFAOYSA-N
• XLogP: 11.93
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.07
LogP ≤ 5	11.93
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 [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate (CID 75957827) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC.

What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is CTRNDOXRTRKMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24,26-29,32-35,45H,3-4,9-10,15-16,21,23,25,30-31,36-44,48H2,1-2H3,(H,51,52).

What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate?

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 810.07 g/mol, XLogP of 11.93, 36 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 75957827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).