(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C41H68NO10P — CID 134740262

About (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 134740262) has the molecular formula C41H68NO10P and a molecular weight of 765.97 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 134740262
• Molecular Formula: C41H68NO10P
• Molecular Weight: 765.97 g/mol
• Exact Mass: 765.46
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C41H68NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(44)52-37(35-50-53(47,48)51-36-38(42)41(45)46)34-49-39(43)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,25,27,37-38H,3-4,6,8-10,15-16,19,22-24,26,28-36,42H2,1-2H3,(H,45,46)(H,47,48)/b7-5+,13-11+,14-12+,18-17+,21-20+,27-25+/t37-,38+/m1/s1
• InChIKey: JBHZUGSIBCGKLS-PFLJXYKVSA-N
• XLogP: 9.78
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.97
LogP ≤ 5	9.78
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-[hydroxy-[(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 134740262) is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is JBHZUGSIBCGKLS-PFLJXYKVSA-N. The full InChI is InChI=1S/C41H68NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(44)52-37(35-50-53(47,48)51-36-38(42)41(45)46)34-49-39(43)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,25,27,37-38H,3-4,6,8-10,15-16,19,22-24,26,28-36,42H2,1-2H3,(H,45,46)(H,47,48)/b7-5+,13-11+,14-12+,18-17+,21-20+,27-25+/t37-,38+/m1/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 765.97 g/mol, XLogP of 9.78, 35 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 134740262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).