3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid

C33H58NO10P — CID 165312602

About 3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid

3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid (PubChem CID 165312602) has the molecular formula C33H58NO10P and a molecular weight of 659.80 g/mol. Its IUPAC name is 3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid
• PubChem CID: 165312602
• Molecular Formula: C33H58NO10P
• Molecular Weight: 659.80 g/mol
• Exact Mass: 659.38
• IUPAC Name: 3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCC)C(=O)O
• InChI: InChI=1S/C33H58NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-31(36)34-30(33(38)39)28-44-45(40,41)43-27-29(35)26-42-32(37)25-23-21-10-8-6-4-2/h5,7,11-12,14-15,29-30,35H,3-4,6,8-10,13,16-28H2,1-2H3,(H,34,36)(H,38,39)(H,40,41)/b7-5-,12-11-,15-14-
• InChIKey: VXQQIXOZWFKVFK-BBDKIWCZSA-N
• XLogP: 6.93
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.80
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	4
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-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid?

The IUPAC name of 3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid (CID 165312602) is 3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid.

What is the SMILES notation for 3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid?

The canonical SMILES for 3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCC)C(=O)O.

What is the InChIKey of 3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid?

The InChIKey is VXQQIXOZWFKVFK-BBDKIWCZSA-N. The full InChI is InChI=1S/C33H58NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-31(36)34-30(33(38)39)28-44-45(40,41)43-27-29(35)26-42-32(37)25-23-21-10-8-6-4-2/h5,7,11-12,14-15,29-30,35H,3-4,6,8-10,13,16-28H2,1-2H3,(H,34,36)(H,38,39)(H,40,41)/b7-5-,12-11-,15-14-.

What are the key properties of 3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid?

3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid has a molecular weight of 659.80 g/mol, XLogP of 6.93, 30 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid is sourced from PubChem (CID 165312602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).