(2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C44H74NO11P — CID 156984538

About (2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 156984538) has the molecular formula C44H74NO11P and a molecular weight of 824.05 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 156984538
• Molecular Formula: C44H74NO11P
• Molecular Weight: 824.05 g/mol
• Exact Mass: 823.50
• IUPAC Name: (2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C44H74NO11P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-39(46)34-35-43(48)56-40(37-54-57(51,52)55-38-41(45)44(49)50)36-53-42(47)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,21-22,26,28,30,32,39-41,46H,3-4,6,8-10,12,14-16,19-20,23-25,27,29,31,33-38,45H2,1-2H3,(H,49,50)(H,51,52)/b7-5-,13-11-,18-17-,22-21-,28-26-,32-30-/t39?,40-,41+/m1/s1
• InChIKey: HMKWFOFFPGUCNF-NZSLAZAVSA-N
• XLogP: 9.92
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.05
LogP ≤ 5	9.92
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-hexadecanoyloxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 156984538) is (2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is HMKWFOFFPGUCNF-NZSLAZAVSA-N. The full InChI is InChI=1S/C44H74NO11P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-39(46)34-35-43(48)56-40(37-54-57(51,52)55-38-41(45)44(49)50)36-53-42(47)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,21-22,26,28,30,32,39-41,46H,3-4,6,8-10,12,14-16,19-20,23-25,27,29,31,33-38,45H2,1-2H3,(H,49,50)(H,51,52)/b7-5-,13-11-,18-17-,22-21-,28-26-,32-30-/t39?,40-,41+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 824.05 g/mol, XLogP of 9.92, 38 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-hexadecanoyloxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 156984538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).