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

C29H46NO10P — CID 138251302

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

2-amino-3-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 138251302) has the molecular formula C29H46NO10P and a molecular weight of 599.66 g/mol. Its IUPAC name is 2-amino-3-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 138251302
• Molecular Formula: C29H46NO10P
• Molecular Weight: 599.66 g/mol
• Exact Mass: 599.29
• IUPAC Name: 2-amino-3-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentanoyloxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C29H46NO10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-28(32)40-25(22-37-27(31)20-6-4-2)23-38-41(35,36)39-24-26(30)29(33)34/h5,7,9-10,12-13,15-16,18-19,25-26H,3-4,6,8,11,14,17,20-24,30H2,1-2H3,(H,33,34)(H,35,36)/b7-5-,10-9-,13-12-,16-15-,19-18-
• InChIKey: RERNNESWBDPDLJ-CZESKWGWSA-N
• XLogP: 5.32
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.66
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 138251302) is 2-amino-3-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentanoyloxypropoxy]phosphoryl]oxypropanoic acid.

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

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

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

The InChIKey is RERNNESWBDPDLJ-CZESKWGWSA-N. The full InChI is InChI=1S/C29H46NO10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-28(32)40-25(22-37-27(31)20-6-4-2)23-38-41(35,36)39-24-26(30)29(33)34/h5,7,9-10,12-13,15-16,18-19,25-26H,3-4,6,8,11,14,17,20-24,30H2,1-2H3,(H,33,34)(H,35,36)/b7-5-,10-9-,13-12-,16-15-,19-18-.

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

2-amino-3-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 599.66 g/mol, XLogP of 5.32, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 138251302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).