(2S)-2-amino-3-[[(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C53H94NO10P — CID 134757487

About (2S)-2-amino-3-[[(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134757487) has the molecular formula C53H94NO10P and a molecular weight of 936.31 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134757487
• Molecular Formula: C53H94NO10P
• Molecular Weight: 936.31 g/mol
• Exact Mass: 935.66
• IUPAC Name: (2S)-2-amino-3-[[(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H94NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-45-52(56)64-49(47-62-65(59,60)63-48-50(54)53(57)58)46-61-51(55)44-42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,26,28,32,34,38,40,49-50H,3-11,13,15-17,19,21-25,27,29-31,33,35-37,39,41-48,54H2,1-2H3,(H,57,58)(H,59,60)/b14-12+,20-18+,28-26+,34-32+,40-38+/t49-,50+/m1/s1
• InChIKey: PCXCSHWZHUUKCX-HHTRMUKCSA-N
• XLogP: 14.68
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 48
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.31
LogP ≤ 5	14.68
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-[[(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134757487) is (2S)-2-amino-3-[[(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=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-[[(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is PCXCSHWZHUUKCX-HHTRMUKCSA-N. The full InChI is InChI=1S/C53H94NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-45-52(56)64-49(47-62-65(59,60)63-48-50(54)53(57)58)46-61-51(55)44-42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,26,28,32,34,38,40,49-50H,3-11,13,15-17,19,21-25,27,29-31,33,35-37,39,41-48,54H2,1-2H3,(H,57,58)(H,59,60)/b14-12+,20-18+,28-26+,34-32+,40-38+/t49-,50+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 936.31 g/mol, XLogP of 14.68, 48 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134757487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).