(2S)-2-amino-3-[hydroxy-[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C46H74NO13P — CID 156985883

About (2S)-2-amino-3-[hydroxy-[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 156985883) has the molecular formula C46H74NO13P and a molecular weight of 880.07 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 156985883
• Molecular Formula: C46H74NO13P
• Molecular Weight: 880.07 g/mol
• Exact Mass: 879.49
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C[C@H](O)/C=C/C=C/C=C\C=C/[C@@H](O)[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C46H74NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-28-34-44(51)57-36-40(37-58-61(55,56)59-38-41(47)46(53)54)60-45(52)35-29-33-43(50)42(49)32-27-23-21-20-22-26-31-39(48)30-25-6-4-2/h6,9-10,12-13,15-16,20-23,25-27,31-32,39-43,48-50H,3-5,7-8,11,14,17-19,24,28-30,33-38,47H2,1-2H3,(H,53,54)(H,55,56)/b10-9-,13-12-,16-15-,22-20+,23-21-,25-6-,31-26+,32-27-/t39-,40+,41-,42+,43+/m0/s1
• InChIKey: DMQVEZJMBQNJNX-JCLABSGPSA-N
• XLogP: 8.19
• TPSA: 232.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 38
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	880.07
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 156985883) is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C\C[C@H](O)/C=C/C=C/C=C\C=C/[C@@H](O)[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is DMQVEZJMBQNJNX-JCLABSGPSA-N. The full InChI is InChI=1S/C46H74NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-28-34-44(51)57-36-40(37-58-61(55,56)59-38-41(47)46(53)54)60-45(52)35-29-33-43(50)42(49)32-27-23-21-20-22-26-31-39(48)30-25-6-4-2/h6,9-10,12-13,15-16,20-23,25-27,31-32,39-43,48-50H,3-5,7-8,11,14,17-19,24,28-30,33-38,47H2,1-2H3,(H,53,54)(H,55,56)/b10-9-,13-12-,16-15-,22-20+,23-21-,25-6-,31-26+,32-27-/t39-,40+,41-,42+,43+/m0/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 880.07 g/mol, XLogP of 8.19, 38 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 156985883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).