[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dotriacontanoyloxypropan-2-yl] (28Z,31Z,34Z,37Z)-tetraconta-28,31,34,37-tetraenoate

C77H146NO8P — CID 164501652

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dotriacontanoyloxypropan-2-yl] (28Z,31Z,34Z,37Z)-tetraconta-28,31,34,37-tetraenoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dotriacontanoyloxypropan-2-yl] (28Z,31Z,34Z,37Z)-tetraconta-28,31,34,37-tetraenoate (PubChem CID 164501652) has the molecular formula C77H146NO8P and a molecular weight of 1244.99 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dotriacontanoyloxypropan-2-yl] (28Z,31Z,34Z,37Z)-tetraconta-28,31,34,37-tetraenoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dotriacontanoyloxypropan-2-yl] (28Z,31Z,34Z,37Z)-tetraconta-28,31,34,37-tetraenoate
• PubChem CID: 164501652
• Molecular Formula: C77H146NO8P
• Molecular Weight: 1244.99 g/mol
• Exact Mass: 1244.08
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dotriacontanoyloxypropan-2-yl] (28Z,31Z,34Z,37Z)-tetraconta-28,31,34,37-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C77H146NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-77(80)86-75(74-85-87(81,82)84-72-71-78)73-83-76(79)69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,75H,3-4,6,8-10,12,14-16,18,20-22,24,26-74,78H2,1-2H3,(H,81,82)/b7-5-,13-11-,19-17-,25-23-
• InChIKey: ZINXADMUSOROBR-PEDPXMNESA-N
• XLogP: 25.20
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 73
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1244.99
LogP ≤ 5	25.20
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 [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dotriacontanoyloxypropan-2-yl] (28Z,31Z,34Z,37Z)-tetraconta-28,31,34,37-tetraenoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dotriacontanoyloxypropan-2-yl] (28Z,31Z,34Z,37Z)-tetraconta-28,31,34,37-tetraenoate (CID 164501652) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dotriacontanoyloxypropan-2-yl] (28Z,31Z,34Z,37Z)-tetraconta-28,31,34,37-tetraenoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dotriacontanoyloxypropan-2-yl] (28Z,31Z,34Z,37Z)-tetraconta-28,31,34,37-tetraenoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dotriacontanoyloxypropan-2-yl] (28Z,31Z,34Z,37Z)-tetraconta-28,31,34,37-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dotriacontanoyloxypropan-2-yl] (28Z,31Z,34Z,37Z)-tetraconta-28,31,34,37-tetraenoate?

The InChIKey is ZINXADMUSOROBR-PEDPXMNESA-N. The full InChI is InChI=1S/C77H146NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-77(80)86-75(74-85-87(81,82)84-72-71-78)73-83-76(79)69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,75H,3-4,6,8-10,12,14-16,18,20-22,24,26-74,78H2,1-2H3,(H,81,82)/b7-5-,13-11-,19-17-,25-23-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dotriacontanoyloxypropan-2-yl] (28Z,31Z,34Z,37Z)-tetraconta-28,31,34,37-tetraenoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dotriacontanoyloxypropan-2-yl] (28Z,31Z,34Z,37Z)-tetraconta-28,31,34,37-tetraenoate has a molecular weight of 1244.99 g/mol, XLogP of 25.20, 73 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dotriacontanoyloxypropan-2-yl] (28Z,31Z,34Z,37Z)-tetraconta-28,31,34,37-tetraenoate is sourced from PubChem (CID 164501652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).