[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-15-enoate

C48H90NO8P — CID 131820848

About [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-15-enoate

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-15-enoate (PubChem CID 131820848) has the molecular formula C48H90NO8P and a molecular weight of 840.22 g/mol. Its IUPAC name is [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-15-enoate
• PubChem CID: 131820848
• Molecular Formula: C48H90NO8P
• Molecular Weight: 840.22 g/mol
• Exact Mass: 839.64
• IUPAC Name: [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-15-enoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCNC
• InChI: InChI=1S/C48H90NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49-3)57-48(51)41-39-37-35-33-31-29-26-19-17-15-13-11-9-7-5-2/h13,15,18-20,26,46,49H,4-12,14,16-17,21-25,27-45H2,1-3H3,(H,52,53)/b15-13-,20-18-,26-19-
• InChIKey: RBBZQGHRMPDCOU-UZNPMWGESA-N
• XLogP: 13.99
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 45
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.22
LogP ≤ 5	13.99
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-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-15-enoate?

The IUPAC name of [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-15-enoate (CID 131820848) is [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-15-enoate.

What is the SMILES notation for [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-15-enoate?

The canonical SMILES for [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-15-enoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCNC.

What is the InChIKey of [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-15-enoate?

The InChIKey is RBBZQGHRMPDCOU-UZNPMWGESA-N. The full InChI is InChI=1S/C48H90NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49-3)57-48(51)41-39-37-35-33-31-29-26-19-17-15-13-11-9-7-5-2/h13,15,18-20,26,46,49H,4-12,14,16-17,21-25,27-45H2,1-3H3,(H,52,53)/b15-13-,20-18-,26-19-.

What are the key properties of [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-15-enoate?

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-15-enoate has a molecular weight of 840.22 g/mol, XLogP of 13.99, 45 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-15-enoate is sourced from PubChem (CID 131820848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).