(2S)-2-amino-3-[[(2R)-3-docosa-3,6,9,12,15,18-hexaenoyloxy-2-docosa-3,6,9,12,15-pentaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C50H76NO10P — CID 154573158

About (2S)-2-amino-3-[[(2R)-3-docosa-3,6,9,12,15,18-hexaenoyloxy-2-docosa-3,6,9,12,15-pentaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-3-docosa-3,6,9,12,15,18-hexaenoyloxy-2-docosa-3,6,9,12,15-pentaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 154573158) has the molecular formula C50H76NO10P and a molecular weight of 882.13 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-3-docosa-3,6,9,12,15,18-hexaenoyloxy-2-docosa-3,6,9,12,15-pentaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-3-docosa-3,6,9,12,15,18-hexaenoyloxy-2-docosa-3,6,9,12,15-pentaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 154573158
• Molecular Formula: C50H76NO10P
• Molecular Weight: 882.13 g/mol
• Exact Mass: 881.52
• IUPAC Name: (2S)-2-amino-3-[[(2R)-3-docosa-3,6,9,12,15,18-hexaenoyloxy-2-docosa-3,6,9,12,15-pentaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCC=CCC=CCC=CCC=CCC=CCC=CCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CC=CCC=CCC=CCC=CCC=CCCCCCC
• InChI: InChI=1S/C50H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9,13-16,19-22,25-28,31-34,37-40,46-47H,3-6,8,10-12,17-18,23-24,29-30,35-36,41-45,51H2,1-2H3,(H,54,55)(H,56,57)/t46-,47+/m1/s1
• InChIKey: NYHJRZMHARRYEH-ZYIRWWKFSA-N
• XLogP: 12.17
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.13
LogP ≤ 5	12.17
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-[[(2R)-3-docosa-3,6,9,12,15,18-hexaenoyloxy-2-docosa-3,6,9,12,15-pentaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-3-docosa-3,6,9,12,15,18-hexaenoyloxy-2-docosa-3,6,9,12,15-pentaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 154573158) is (2S)-2-amino-3-[[(2R)-3-docosa-3,6,9,12,15,18-hexaenoyloxy-2-docosa-3,6,9,12,15-pentaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-3-docosa-3,6,9,12,15,18-hexaenoyloxy-2-docosa-3,6,9,12,15-pentaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-3-docosa-3,6,9,12,15,18-hexaenoyloxy-2-docosa-3,6,9,12,15-pentaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCC=CCC=CCC=CCC=CCC=CCC=CCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CC=CCC=CCC=CCC=CCC=CCCCCCC.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-3-docosa-3,6,9,12,15,18-hexaenoyloxy-2-docosa-3,6,9,12,15-pentaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is NYHJRZMHARRYEH-ZYIRWWKFSA-N. The full InChI is InChI=1S/C50H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9,13-16,19-22,25-28,31-34,37-40,46-47H,3-6,8,10-12,17-18,23-24,29-30,35-36,41-45,51H2,1-2H3,(H,54,55)(H,56,57)/t46-,47+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-3-docosa-3,6,9,12,15,18-hexaenoyloxy-2-docosa-3,6,9,12,15-pentaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-3-docosa-3,6,9,12,15,18-hexaenoyloxy-2-docosa-3,6,9,12,15-pentaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 882.13 g/mol, XLogP of 12.17, 39 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2R)-3-docosa-3,6,9,12,15,18-hexaenoyloxy-2-docosa-3,6,9,12,15-pentaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 154573158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).