(2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid

C46H78NO11P — CID 156984749

About (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 156984749) has the molecular formula C46H78NO11P and a molecular weight of 852.10 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 156984749
• Molecular Formula: C46H78NO11P
• Molecular Weight: 852.10 g/mol
• Exact Mass: 851.53
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H78NO11P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-32-37-45(50)58-42(39-56-59(53,54)57-40-43(47)46(51)52)38-55-44(49)36-33-29-31-35-41(48)34-30-27-25-23-21-19-16-14-12-10-8-6-4-2/h6,8,12,14,19,21,25,27,29-31,34,41-43,48H,3-5,7,9-11,13,15-18,20,22-24,26,28,32-33,35-40,47H2,1-2H3,(H,51,52)(H,53,54)/b8-6-,14-12-,21-19-,27-25-,31-29-,34-30-/t41?,42-,43+/m1/s1
• InChIKey: GHZKXMIYHQAXJK-RNYCLVDVSA-N
• XLogP: 10.70
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.10
LogP ≤ 5	10.70
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-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 156984749) is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is GHZKXMIYHQAXJK-RNYCLVDVSA-N. The full InChI is InChI=1S/C46H78NO11P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-32-37-45(50)58-42(39-56-59(53,54)57-40-43(47)46(51)52)38-55-44(49)36-33-29-31-35-41(48)34-30-27-25-23-21-19-16-14-12-10-8-6-4-2/h6,8,12,14,19,21,25,27,29-31,34,41-43,48H,3-5,7,9-11,13,15-18,20,22-24,26,28,32-33,35-40,47H2,1-2H3,(H,51,52)(H,53,54)/b8-6-,14-12-,21-19-,27-25-,31-29-,34-30-/t41?,42-,43+/m1/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 852.10 g/mol, XLogP of 10.70, 40 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-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 156984749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).