2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C48H76NO10P — CID 165216047

About 2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 165216047) has the molecular formula C48H76NO10P and a molecular weight of 858.11 g/mol. Its IUPAC name is 2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 165216047
• Molecular Formula: C48H76NO10P
• Molecular Weight: 858.11 g/mol
• Exact Mass: 857.52
• IUPAC Name: 2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\C/C=C\CCC)C(=O)O
• InChI: InChI=1S/C48H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-46(51)49-45(48(53)54)43-59-60(55,56)58-42-44(50)41-57-47(52)40-38-36-34-32-30-27-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-18,20-21,23-24,26,28,31,33,44-45,50H,3-4,6,9,12,15,19,22,25,27,29-30,32,34-43H2,1-2H3,(H,49,51)(H,53,54)(H,55,56)/b7-5-,10-8-,13-11-,16-14-,18-17-,21-20-,24-23-,28-26-,33-31-
• InChIKey: GKZZZYQVNAPRIS-ZXNNOFGNSA-N
• XLogP: 11.44
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.11
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 165216047) is 2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\C/C=C\CCC)C(=O)O.

What is the InChIKey of 2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is GKZZZYQVNAPRIS-ZXNNOFGNSA-N. The full InChI is InChI=1S/C48H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-46(51)49-45(48(53)54)43-59-60(55,56)58-42-44(50)41-57-47(52)40-38-36-34-32-30-27-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-18,20-21,23-24,26,28,31,33,44-45,50H,3-4,6,9,12,15,19,22,25,27,29-30,32,34-43H2,1-2H3,(H,49,51)(H,53,54)(H,55,56)/b7-5-,10-8-,13-11-,16-14-,18-17-,21-20-,24-23-,28-26-,33-31-.

What are the key properties of 2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 858.11 g/mol, XLogP of 11.44, 39 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 165216047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).