2-(heptacosanoylamino)-3-[hydroxy-[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C53H94NO10P — CID 165279102

About 2-(heptacosanoylamino)-3-[hydroxy-[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid

2-(heptacosanoylamino)-3-[hydroxy-[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 165279102) has the molecular formula C53H94NO10P and a molecular weight of 936.31 g/mol. Its IUPAC name is 2-(heptacosanoylamino)-3-[hydroxy-[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-(heptacosanoylamino)-3-[hydroxy-[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 165279102
• Molecular Formula: C53H94NO10P
• Molecular Weight: 936.31 g/mol
• Exact Mass: 935.66
• IUPAC Name: 2-(heptacosanoylamino)-3-[hydroxy-[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O
• InChI: InChI=1S/C53H94NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-30-32-34-36-38-40-42-44-51(56)54-50(53(58)59)48-64-65(60,61)63-47-49(55)46-62-52(57)45-43-41-39-37-35-33-31-28-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,31,33,37,39,49-50,55H,3-5,7,9-11,13,15-17,19,21-30,32,34-36,38,40-48H2,1-2H3,(H,54,56)(H,58,59)(H,60,61)/b8-6-,14-12-,20-18-,33-31-,39-37-
• InChIKey: QBUAVGNLLNHWJP-RJEVDAELSA-N
• XLogP: 14.29
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 48
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.31
LogP ≤ 5	14.29
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-(heptacosanoylamino)-3-[hydroxy-[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of 2-(heptacosanoylamino)-3-[hydroxy-[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 165279102) is 2-(heptacosanoylamino)-3-[hydroxy-[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-(heptacosanoylamino)-3-[hydroxy-[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-(heptacosanoylamino)-3-[hydroxy-[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O.

What is the InChIKey of 2-(heptacosanoylamino)-3-[hydroxy-[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is QBUAVGNLLNHWJP-RJEVDAELSA-N. The full InChI is InChI=1S/C53H94NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-30-32-34-36-38-40-42-44-51(56)54-50(53(58)59)48-64-65(60,61)63-47-49(55)46-62-52(57)45-43-41-39-37-35-33-31-28-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,31,33,37,39,49-50,55H,3-5,7,9-11,13,15-17,19,21-30,32,34-36,38,40-48H2,1-2H3,(H,54,56)(H,58,59)(H,60,61)/b8-6-,14-12-,20-18-,33-31-,39-37-.

What are the key properties of 2-(heptacosanoylamino)-3-[hydroxy-[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

2-(heptacosanoylamino)-3-[hydroxy-[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 936.31 g/mol, XLogP of 14.29, 48 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(heptacosanoylamino)-3-[hydroxy-[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165279102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).