[2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] decanoate

C33H58NO8P — CID 165217587

About [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] decanoate

[2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] decanoate (PubChem CID 165217587) has the molecular formula C33H58NO8P and a molecular weight of 627.80 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] decanoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] decanoate
• PubChem CID: 165217587
• Molecular Formula: C33H58NO8P
• Molecular Weight: 627.80 g/mol
• Exact Mass: 627.39
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] decanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCC
• InChI: InChI=1S/C33H58NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-21-23-25-32(36)34-27-28-41-43(38,39)42-30-31(35)29-40-33(37)26-24-22-19-10-8-6-4-2/h5,7,11-12,14-15,17-18,31,35H,3-4,6,8-10,13,16,19-30H2,1-2H3,(H,34,36)(H,38,39)/b7-5-,12-11-,15-14-,18-17-
• InChIKey: GRDJXFVZTLISMO-XWVIRPHISA-N
• XLogP: 7.65
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 29
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.80
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	3
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 [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] decanoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] decanoate (CID 165217587) is [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] decanoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] decanoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] decanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] decanoate?

The InChIKey is GRDJXFVZTLISMO-XWVIRPHISA-N. The full InChI is InChI=1S/C33H58NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-21-23-25-32(36)34-27-28-41-43(38,39)42-30-31(35)29-40-33(37)26-24-22-19-10-8-6-4-2/h5,7,11-12,14-15,17-18,31,35H,3-4,6,8-10,13,16,19-30H2,1-2H3,(H,34,36)(H,38,39)/b7-5-,12-11-,15-14-,18-17-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] decanoate?

[2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] decanoate has a molecular weight of 627.80 g/mol, XLogP of 7.65, 29 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] decanoate is sourced from PubChem (CID 165217587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).