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

C42H70NO9P — CID 165306420

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

2-amino-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 165306420) has the molecular formula C42H70NO9P and a molecular weight of 763.99 g/mol. Its IUPAC name is 2-amino-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 165306420
• Molecular Formula: C42H70NO9P
• Molecular Weight: 763.99 g/mol
• Exact Mass: 763.48
• IUPAC Name: 2-amino-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(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)OC(COCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C42H70NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-36-39(37-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,24,26,30,32,39-40H,3-5,7,9-10,15-16,21-23,25,27-29,31,33-38,43H2,1-2H3,(H,45,46)(H,47,48)/b8-6-,13-11-,14-12-,19-17-,20-18-,26-24-,32-30-
• InChIKey: UYWGBXDQBNNQEK-OWXZTQSKSA-N
• XLogP: 10.42
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.99
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	3
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 2-amino-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 165306420) is 2-amino-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(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-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(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)OC(COCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCC(N)C(=O)O.

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

The InChIKey is UYWGBXDQBNNQEK-OWXZTQSKSA-N. The full InChI is InChI=1S/C42H70NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-36-39(37-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,24,26,30,32,39-40H,3-5,7,9-10,15-16,21-23,25,27-29,31,33-38,43H2,1-2H3,(H,45,46)(H,47,48)/b8-6-,13-11-,14-12-,19-17-,20-18-,26-24-,32-30-.

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

2-amino-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 763.99 g/mol, XLogP of 10.42, 36 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165306420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).