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

C36H64NO10P — CID 165324680

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

2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropanoic acid (PubChem CID 165324680) has the molecular formula C36H64NO10P and a molecular weight of 701.88 g/mol. Its IUPAC name is 2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropanoic acid
• PubChem CID: 165324680
• Molecular Formula: C36H64NO10P
• Molecular Weight: 701.88 g/mol
• Exact Mass: 701.43
• IUPAC Name: 2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCC)C(=O)O
• InChI: InChI=1S/C36H64NO10P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-34(39)37-33(36(41)42)31-47-48(43,44)46-30-32(38)29-45-35(40)28-26-24-22-20-17-14-12-10-8-6-4-2/h5,7,11,13,16,18,32-33,38H,3-4,6,8-10,12,14-15,17,19-31H2,1-2H3,(H,37,39)(H,41,42)(H,43,44)/b7-5-,13-11-,18-16-
• InChIKey: XTXIXKOKECIOFW-MNPAUWNOSA-N
• XLogP: 8.10
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.88
LogP ≤ 5	8.10
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-tetradecanoyloxypropoxy)phosphoryl]oxypropanoic acid?

The IUPAC name of 2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropanoic acid (CID 165324680) is 2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropanoic acid.

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

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

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

The InChIKey is XTXIXKOKECIOFW-MNPAUWNOSA-N. The full InChI is InChI=1S/C36H64NO10P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-34(39)37-33(36(41)42)31-47-48(43,44)46-30-32(38)29-45-35(40)28-26-24-22-20-17-14-12-10-8-6-4-2/h5,7,11,13,16,18,32-33,38H,3-4,6,8-10,12,14-15,17,19-31H2,1-2H3,(H,37,39)(H,41,42)(H,43,44)/b7-5-,13-11-,18-16-.

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

2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropanoic acid has a molecular weight of 701.88 g/mol, XLogP of 8.10, 33 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-tetradecanoyloxypropoxy)phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165324680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).