(2S)-2-amino-3-[hydroxy-[(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C42H74NO11P — CID 156984863

About (2S)-2-amino-3-[hydroxy-[(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 156984863) has the molecular formula C42H74NO11P and a molecular weight of 800.02 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 156984863
• Molecular Formula: C42H74NO11P
• Molecular Weight: 800.02 g/mol
• Exact Mass: 799.50
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C42H74NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-24-29-33-41(46)54-38(35-52-55(49,50)53-36-39(43)42(47)48)34-51-40(45)32-28-25-21-23-27-31-37(44)30-26-22-19-10-8-6-4-2/h6,8,12-13,19,22,26,30,37-39,44H,3-5,7,9-11,14-18,20-21,23-25,27-29,31-36,43H2,1-2H3,(H,47,48)(H,49,50)/b8-6+,13-12-,22-19+,30-26+/t37?,38-,39+/m1/s1
• InChIKey: GEPOLSYCCBFVDC-IDUOSURJSA-N
• XLogP: 9.58
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.02
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 156984863) is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCC/C=C\CCCCCC.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is GEPOLSYCCBFVDC-IDUOSURJSA-N. The full InChI is InChI=1S/C42H74NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-24-29-33-41(46)54-38(35-52-55(49,50)53-36-39(43)42(47)48)34-51-40(45)32-28-25-21-23-27-31-37(44)30-26-22-19-10-8-6-4-2/h6,8,12-13,19,22,26,30,37-39,44H,3-5,7,9-11,14-18,20-21,23-25,27-29,31-36,43H2,1-2H3,(H,47,48)(H,49,50)/b8-6+,13-12-,22-19+,30-26+/t37?,38-,39+/m1/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 800.02 g/mol, XLogP of 9.58, 38 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 156984863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).