[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexatriacont-25-enoyl]oxypropan-2-yl] (Z)-tetratetracont-33-enoate

C85H166NO8P — CID 164505410

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexatriacont-25-enoyl]oxypropan-2-yl] (Z)-tetratetracont-33-enoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexatriacont-25-enoyl]oxypropan-2-yl] (Z)-tetratetracont-33-enoate (PubChem CID 164505410) has the molecular formula C85H166NO8P and a molecular weight of 1361.24 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexatriacont-25-enoyl]oxypropan-2-yl] (Z)-tetratetracont-33-enoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexatriacont-25-enoyl]oxypropan-2-yl] (Z)-tetratetracont-33-enoate
• PubChem CID: 164505410
• Molecular Formula: C85H166NO8P
• Molecular Weight: 1361.24 g/mol
• Exact Mass: 1360.24
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexatriacont-25-enoyl]oxypropan-2-yl] (Z)-tetratetracont-33-enoate
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C85H166NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-85(88)94-83(82-93-95(89,90)92-80-79-86)81-91-84(87)77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21-24,83H,3-20,25-82,86H2,1-2H3,(H,89,90)/b23-21-,24-22-
• InChIKey: ZPYHVBFPMZXUBU-SXAUZNKPSA-N
• XLogP: 28.77
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 83
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1361.24
LogP ≤ 5	28.77
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-[(Z)-hexatriacont-25-enoyl]oxypropan-2-yl] (Z)-tetratetracont-33-enoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexatriacont-25-enoyl]oxypropan-2-yl] (Z)-tetratetracont-33-enoate (CID 164505410) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexatriacont-25-enoyl]oxypropan-2-yl] (Z)-tetratetracont-33-enoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexatriacont-25-enoyl]oxypropan-2-yl] (Z)-tetratetracont-33-enoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexatriacont-25-enoyl]oxypropan-2-yl] (Z)-tetratetracont-33-enoate is CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexatriacont-25-enoyl]oxypropan-2-yl] (Z)-tetratetracont-33-enoate?

The InChIKey is ZPYHVBFPMZXUBU-SXAUZNKPSA-N. The full InChI is InChI=1S/C85H166NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-85(88)94-83(82-93-95(89,90)92-80-79-86)81-91-84(87)77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21-24,83H,3-20,25-82,86H2,1-2H3,(H,89,90)/b23-21-,24-22-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexatriacont-25-enoyl]oxypropan-2-yl] (Z)-tetratetracont-33-enoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexatriacont-25-enoyl]oxypropan-2-yl] (Z)-tetratetracont-33-enoate has a molecular weight of 1361.24 g/mol, XLogP of 28.77, 83 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-[(Z)-hexatriacont-25-enoyl]oxypropan-2-yl] (Z)-tetratetracont-33-enoate is sourced from PubChem (CID 164505410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).