(2S)-2-amino-3-[hydroxy-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid

C49H90NO10P — CID 134776938

About (2S)-2-amino-3-[hydroxy-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 134776938) has the molecular formula C49H90NO10P and a molecular weight of 884.23 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 134776938
• Molecular Formula: C49H90NO10P
• Molecular Weight: 884.23 g/mol
• Exact Mass: 883.63
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H90NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-48(52)60-45(43-58-61(55,56)59-44-46(50)49(53)54)42-57-47(51)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h12,14,18,26,30,32,45-46H,3-11,13,15-17,19-25,27-29,31,33-44,50H2,1-2H3,(H,53,54)(H,55,56)/b14-12+,26-18+,32-30+/t45-,46-/m0/s1
• InChIKey: WSCHIQVZUPSPSE-PDSYMMASSA-N
• XLogP: 13.57
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 46
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.23
LogP ≤ 5	13.57
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-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 134776938) is (2S)-2-amino-3-[hydroxy-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid is CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is WSCHIQVZUPSPSE-PDSYMMASSA-N. The full InChI is InChI=1S/C49H90NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-48(52)60-45(43-58-61(55,56)59-44-46(50)49(53)54)42-57-47(51)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h12,14,18,26,30,32,45-46H,3-11,13,15-17,19-25,27-29,31,33-44,50H2,1-2H3,(H,53,54)(H,55,56)/b14-12+,26-18+,32-30+/t45-,46-/m0/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 884.23 g/mol, XLogP of 13.57, 46 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-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 134776938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).