[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate

C47H76NO8P — CID 138128591

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate (PubChem CID 138128591) has the molecular formula C47H76NO8P and a molecular weight of 814.10 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate.

Molecular Properties

• Compound Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate
• PubChem CID: 138128591
• Molecular Formula: C47H76NO8P
• Molecular Weight: 814.10 g/mol
• Exact Mass: 813.53
• IUPAC Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN
• InChI: InChI=1S/C47H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,25,30,32,36,38,45H,3-4,9-10,15-16,20,23-24,26-29,31,33-35,37,39-44,48H2,1-2H3,(H,51,52)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,25-18-,32-30-,38-36-
• InChIKey: BNYTWUPQZUMKAC-KBKFRTLOSA-N
• XLogP: 12.38
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.10
LogP ≤ 5	12.38
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-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate?

The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate (CID 138128591) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate.

What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate?

The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN.

What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate?

The InChIKey is BNYTWUPQZUMKAC-KBKFRTLOSA-N. The full InChI is InChI=1S/C47H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,25,30,32,36,38,45H,3-4,9-10,15-16,20,23-24,26-29,31,33-35,37,39-44,48H2,1-2H3,(H,51,52)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,25-18-,32-30-,38-36-.

What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate?

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate has a molecular weight of 814.10 g/mol, XLogP of 12.38, 38 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-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate is sourced from PubChem (CID 138128591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).