[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (Z)-henicos-11-enoate

C44H80NO7P — CID 138126737

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (Z)-henicos-11-enoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (Z)-henicos-11-enoate (PubChem CID 138126737) has the molecular formula C44H80NO7P and a molecular weight of 766.10 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (Z)-henicos-11-enoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (Z)-henicos-11-enoate
• PubChem CID: 138126737
• Molecular Formula: C44H80NO7P
• Molecular Weight: 766.10 g/mol
• Exact Mass: 765.57
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (Z)-henicos-11-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C44H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45)41-49-39-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18-21,26,28,43H,3-5,7,9-11,13,15-17,22-25,27,29-42,45H2,1-2H3,(H,47,48)/b8-6-,14-12-,20-18-,21-19-,28-26-
• InChIKey: BIABLMQHARMWTJ-WFRGXPDMSA-N
• XLogP: 12.58
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.10
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	2
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 [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (Z)-henicos-11-enoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (Z)-henicos-11-enoate (CID 138126737) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (Z)-henicos-11-enoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (Z)-henicos-11-enoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (Z)-henicos-11-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (Z)-henicos-11-enoate?

The InChIKey is BIABLMQHARMWTJ-WFRGXPDMSA-N. The full InChI is InChI=1S/C44H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45)41-49-39-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18-21,26,28,43H,3-5,7,9-11,13,15-17,22-25,27,29-42,45H2,1-2H3,(H,47,48)/b8-6-,14-12-,20-18-,21-19-,28-26-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (Z)-henicos-11-enoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (Z)-henicos-11-enoate has a molecular weight of 766.10 g/mol, XLogP of 12.58, 40 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (Z)-henicos-11-enoate is sourced from PubChem (CID 138126737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).