(2S)-2-amino-3-[hydroxy-[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid

C39H70NO10P — CID 52925257

About (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 52925257) has the molecular formula C39H70NO10P and a molecular weight of 743.96 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 52925257
• Molecular Formula: C39H70NO10P
• Molecular Weight: 743.96 g/mol
• Exact Mass: 743.47
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C39H70NO10P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38(42)50-35(33-48-51(45,46)49-34-36(40)39(43)44)32-47-37(41)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35-36H,3-4,6,8-10,12,14-16,19-34,40H2,1-2H3,(H,43,44)(H,45,46)/b7-5-,13-11-,18-17-/t35-,36+/m1/s1
• InChIKey: QHAWDUIQYTYUEA-YCSVIJDCSA-N
• XLogP: 9.67
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.96
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 52925257) is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

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

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

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

The InChIKey is QHAWDUIQYTYUEA-YCSVIJDCSA-N. The full InChI is InChI=1S/C39H70NO10P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38(42)50-35(33-48-51(45,46)49-34-36(40)39(43)44)32-47-37(41)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35-36H,3-4,6,8-10,12,14-16,19-34,40H2,1-2H3,(H,43,44)(H,45,46)/b7-5-,13-11-,18-17-/t35-,36+/m1/s1.

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

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 743.96 g/mol, XLogP of 9.67, 36 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 52925257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).