(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C50H86NO11P — CID 156986308

About (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 156986308) has the molecular formula C50H86NO11P and a molecular weight of 908.21 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 156986308
• Molecular Formula: C50H86NO11P
• Molecular Weight: 908.21 g/mol
• Exact Mass: 907.59
• IUPAC Name: (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C50H86NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-25-28-32-36-40-48(53)59-42-46(43-60-63(57,58)61-44-47(51)50(55)56)62-49(54)41-37-33-29-26-23-22-24-27-31-35-39-45(52)38-34-30-10-8-6-4-2/h6,8,22-23,27,29-31,33-35,39,45-47,52H,3-5,7,9-21,24-26,28,32,36-38,40-44,51H2,1-2H3,(H,55,56)(H,57,58)/b8-6-,23-22-,31-27-,33-29-,34-30-,39-35+/t45?,46-,47+/m1/s1
• InChIKey: OWQFBIPZEOWPCU-LNJJXVQKSA-N
• XLogP: 12.26
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 44
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.21
LogP ≤ 5	12.26
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-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 156986308) is (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is OWQFBIPZEOWPCU-LNJJXVQKSA-N. The full InChI is InChI=1S/C50H86NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-25-28-32-36-40-48(53)59-42-46(43-60-63(57,58)61-44-47(51)50(55)56)62-49(54)41-37-33-29-26-23-22-24-27-31-35-39-45(52)38-34-30-10-8-6-4-2/h6,8,22-23,27,29-31,33-35,39,45-47,52H,3-5,7,9-21,24-26,28,32,36-38,40-44,51H2,1-2H3,(H,55,56)(H,57,58)/b8-6-,23-22-,31-27-,33-29-,34-30-,39-35+/t45?,46-,47+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 908.21 g/mol, XLogP of 12.26, 44 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 156986308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).