(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C50H90NO10P — CID 134752350

About (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 134752350) has the molecular formula C50H90NO10P and a molecular weight of 896.24 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 134752350
• Molecular Formula: C50H90NO10P
• Molecular Weight: 896.24 g/mol
• Exact Mass: 895.63
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C50H90NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h17-20,28,30,34,36,46-47H,3-16,21-27,29,31-33,35,37-45,51H2,1-2H3,(H,54,55)(H,56,57)/b19-17+,20-18+,30-28+,36-34+/t46-,47+/m1/s1
• InChIKey: NHWWOFJJLVAYLR-LPKPGKCJSA-N
• XLogP: 13.73
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 46
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.24
LogP ≤ 5	13.73
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-[hydroxy-[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 134752350) is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is NHWWOFJJLVAYLR-LPKPGKCJSA-N. The full InChI is InChI=1S/C50H90NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h17-20,28,30,34,36,46-47H,3-16,21-27,29,31-33,35,37-45,51H2,1-2H3,(H,54,55)(H,56,57)/b19-17+,20-18+,30-28+,36-34+/t46-,47+/m1/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 896.24 g/mol, XLogP of 13.73, 46 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 134752350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).