(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-icosoxypropoxy]phosphoryl]oxypropanoic acid

C46H82NO9P — CID 52926153

About (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-icosoxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-icosoxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 52926153) has the molecular formula C46H82NO9P and a molecular weight of 824.13 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-icosoxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-icosoxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 52926153
• Molecular Formula: C46H82NO9P
• Molecular Weight: 824.13 g/mol
• Exact Mass: 823.57
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-icosoxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C46H82NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-53-40-43(41-54-57(51,52)55-42-44(47)46(49)50)56-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,43-44H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-42,47H2,1-2H3,(H,49,50)(H,51,52)/b8-6-,14-12-,20-18-,26-24-,32-30-/t43-,44+/m1/s1
• InChIKey: YBFMABSZZZJIMA-BIMFOYNESA-N
• XLogP: 12.42
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.13
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	3
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 (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-icosoxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-icosoxypropoxy]phosphoryl]oxypropanoic acid (CID 52926153) is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-icosoxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-icosoxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-icosoxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-icosoxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is YBFMABSZZZJIMA-BIMFOYNESA-N. The full InChI is InChI=1S/C46H82NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-53-40-43(41-54-57(51,52)55-42-44(47)46(49)50)56-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,43-44H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-42,47H2,1-2H3,(H,49,50)(H,51,52)/b8-6-,14-12-,20-18-,26-24-,32-30-/t43-,44+/m1/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-icosoxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-icosoxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 824.13 g/mol, XLogP of 12.42, 42 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-icosoxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 52926153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).