2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-nonadecanoyloxypropoxy)phosphoryl]oxypropanoic acid

C41H74NO10P — CID 165292831

About 2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-nonadecanoyloxypropoxy)phosphoryl]oxypropanoic acid

2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-nonadecanoyloxypropoxy)phosphoryl]oxypropanoic acid (PubChem CID 165292831) has the molecular formula C41H74NO10P and a molecular weight of 772.01 g/mol. Its IUPAC name is 2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-nonadecanoyloxypropoxy)phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-nonadecanoyloxypropoxy)phosphoryl]oxypropanoic acid
• PubChem CID: 165292831
• Molecular Formula: C41H74NO10P
• Molecular Weight: 772.01 g/mol
• Exact Mass: 771.51
• IUPAC Name: 2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-nonadecanoyloxypropoxy)phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCC)C(=O)O
• InChI: InChI=1S/C41H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-40(45)50-34-37(43)35-51-53(48,49)52-36-38(41(46)47)42-39(44)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h6,8,12,14,20,22,37-38,43H,3-5,7,9-11,13,15-19,21,23-36H2,1-2H3,(H,42,44)(H,46,47)(H,48,49)/b8-6-,14-12-,22-20-
• InChIKey: SDGKBDRIJSLTPK-SOWBRALASA-N
• XLogP: 10.05
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.01
LogP ≤ 5	10.05
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-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-nonadecanoyloxypropoxy)phosphoryl]oxypropanoic acid?

The IUPAC name of 2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-nonadecanoyloxypropoxy)phosphoryl]oxypropanoic acid (CID 165292831) is 2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-nonadecanoyloxypropoxy)phosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-nonadecanoyloxypropoxy)phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-nonadecanoyloxypropoxy)phosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCC)C(=O)O.

What is the InChIKey of 2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-nonadecanoyloxypropoxy)phosphoryl]oxypropanoic acid?

The InChIKey is SDGKBDRIJSLTPK-SOWBRALASA-N. The full InChI is InChI=1S/C41H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-40(45)50-34-37(43)35-51-53(48,49)52-36-38(41(46)47)42-39(44)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h6,8,12,14,20,22,37-38,43H,3-5,7,9-11,13,15-19,21,23-36H2,1-2H3,(H,42,44)(H,46,47)(H,48,49)/b8-6-,14-12-,22-20-.

What are the key properties of 2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-nonadecanoyloxypropoxy)phosphoryl]oxypropanoic acid?

2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-nonadecanoyloxypropoxy)phosphoryl]oxypropanoic acid has a molecular weight of 772.01 g/mol, XLogP of 10.05, 38 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-nonadecanoyloxypropoxy)phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165292831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).