2-amino-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C24H38NO9P — CID 138152997

About 2-amino-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid

2-amino-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 138152997) has the molecular formula C24H38NO9P and a molecular weight of 515.54 g/mol. Its IUPAC name is 2-amino-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 138152997
• Molecular Formula: C24H38NO9P
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.23
• IUPAC Name: 2-amino-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C24H38NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h3-4,6-7,9-10,12-13,15-16,21-22,26H,2,5,8,11,14,17-20,25H2,1H3,(H,28,29)(H,30,31)/b4-3-,7-6-,10-9-,13-12-,16-15-
• InChIKey: FLADCKJJVUUJTB-JLNKQSITSA-N
• XLogP: 3.58
• TPSA: 165.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 138152997) is 2-amino-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is FLADCKJJVUUJTB-JLNKQSITSA-N. The full InChI is InChI=1S/C24H38NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h3-4,6-7,9-10,12-13,15-16,21-22,26H,2,5,8,11,14,17-20,25H2,1H3,(H,28,29)(H,30,31)/b4-3-,7-6-,10-9-,13-12-,16-15-.

What are the key properties of 2-amino-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

2-amino-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 515.54 g/mol, XLogP of 3.58, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 138152997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).