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

C40H66NO13P — CID 156984324

About (2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-tetradec-9-enoyl]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-[(Z)-tetradec-9-enoyl]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 156984324) has the molecular formula C40H66NO13P and a molecular weight of 799.94 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-tetradec-9-enoyl]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-[(Z)-tetradec-9-enoyl]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: 156984324
• Molecular Formula: C40H66NO13P
• Molecular Weight: 799.94 g/mol
• Exact Mass: 799.43
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-tetradec-9-enoyl]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)CCCCCCC/C=C\CCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C40H66NO13P/c1-3-5-7-8-9-10-11-12-13-18-22-28-38(45)51-30-34(31-52-55(49,50)53-32-35(41)40(47)48)54-39(46)29-23-27-37(44)36(43)26-21-17-15-14-16-20-25-33(42)24-19-6-4-2/h6,8-9,14-17,19-21,25-26,33-37,42-44H,3-5,7,10-13,18,22-24,27-32,41H2,1-2H3,(H,47,48)(H,49,50)/b9-8-,16-14+,17-15-,19-6-,25-20+,26-21-/t33-,34+,35-,36+,37+/m0/s1
• InChIKey: KOODPVGONJTBNZ-PUJCFYDYSA-N
• XLogP: 6.30
• TPSA: 232.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	799.94
LogP ≤ 5	6.30
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-[(Z)-tetradec-9-enoyl]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-[(Z)-tetradec-9-enoyl]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 156984324) is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-tetradec-9-enoyl]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-[(Z)-tetradec-9-enoyl]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-[(Z)-tetradec-9-enoyl]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)CCCCCCC/C=C\CCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-tetradec-9-enoyl]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 KOODPVGONJTBNZ-PUJCFYDYSA-N. The full InChI is InChI=1S/C40H66NO13P/c1-3-5-7-8-9-10-11-12-13-18-22-28-38(45)51-30-34(31-52-55(49,50)53-32-35(41)40(47)48)54-39(46)29-23-27-37(44)36(43)26-21-17-15-14-16-20-25-33(42)24-19-6-4-2/h6,8-9,14-17,19-21,25-26,33-37,42-44H,3-5,7,10-13,18,22-24,27-32,41H2,1-2H3,(H,47,48)(H,49,50)/b9-8-,16-14+,17-15-,19-6-,25-20+,26-21-/t33-,34+,35-,36+,37+/m0/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-tetradec-9-enoyl]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-[(Z)-tetradec-9-enoyl]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 799.94 g/mol, XLogP of 6.30, 34 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-[(Z)-tetradec-9-enoyl]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 156984324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).