[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropyl] (29Z,32Z)-tetraconta-29,32-dienoate

C79H148NO8P — CID 164506594

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropyl] (29Z,32Z)-tetraconta-29,32-dienoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropyl] (29Z,32Z)-tetraconta-29,32-dienoate (PubChem CID 164506594) has the molecular formula C79H148NO8P and a molecular weight of 1271.03 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropyl] (29Z,32Z)-tetraconta-29,32-dienoate.

Molecular Properties

• Compound Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropyl] (29Z,32Z)-tetraconta-29,32-dienoate
• PubChem CID: 164506594
• Molecular Formula: C79H148NO8P
• Molecular Weight: 1271.03 g/mol
• Exact Mass: 1270.09
• IUPAC Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropyl] (29Z,32Z)-tetraconta-29,32-dienoate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C79H148NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-37-38-39-40-42-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-78(81)85-75-77(76-87-89(83,84)86-74-73-80)88-79(82)72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-41-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,21-24,28,30,77H,3-14,19-20,25-27,29,31-76,80H2,1-2H3,(H,83,84)/b17-15-,18-16-,23-21-,24-22-,30-28-
• InChIKey: ZSFVLQUTMYJPFQ-FFQNDOCGSA-N
• XLogP: 25.76
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 74
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1271.03
LogP ≤ 5	25.76
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-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropyl] (29Z,32Z)-tetraconta-29,32-dienoate?

The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropyl] (29Z,32Z)-tetraconta-29,32-dienoate (CID 164506594) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropyl] (29Z,32Z)-tetraconta-29,32-dienoate.

What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropyl] (29Z,32Z)-tetraconta-29,32-dienoate?

The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropyl] (29Z,32Z)-tetraconta-29,32-dienoate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropyl] (29Z,32Z)-tetraconta-29,32-dienoate?

The InChIKey is ZSFVLQUTMYJPFQ-FFQNDOCGSA-N. The full InChI is InChI=1S/C79H148NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-37-38-39-40-42-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-78(81)85-75-77(76-87-89(83,84)86-74-73-80)88-79(82)72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-41-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,21-24,28,30,77H,3-14,19-20,25-27,29,31-76,80H2,1-2H3,(H,83,84)/b17-15-,18-16-,23-21-,24-22-,30-28-.

What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropyl] (29Z,32Z)-tetraconta-29,32-dienoate?

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropyl] (29Z,32Z)-tetraconta-29,32-dienoate has a molecular weight of 1271.03 g/mol, XLogP of 25.76, 74 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-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropyl] (29Z,32Z)-tetraconta-29,32-dienoate is sourced from PubChem (CID 164506594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).