3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(nonadecanoylamino)propanoic acid

C51H86NO10P — CID 165313271

About 3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(nonadecanoylamino)propanoic acid

3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(nonadecanoylamino)propanoic acid (PubChem CID 165313271) has the molecular formula C51H86NO10P and a molecular weight of 904.22 g/mol. Its IUPAC name is 3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(nonadecanoylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(nonadecanoylamino)propanoic acid
• PubChem CID: 165313271
• Molecular Formula: C51H86NO10P
• Molecular Weight: 904.22 g/mol
• Exact Mass: 903.60
• IUPAC Name: 3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(nonadecanoylamino)propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCCCCCCC)C(=O)O
• InChI: InChI=1S/C51H86NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(55)60-44-47(53)45-61-63(58,59)62-46-48(51(56)57)52-49(54)42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,25-26,29,31,35,37,47-48,53H,3-4,6,8-10,12,14-16,18,20-21,24,27-28,30,32-34,36,38-46H2,1-2H3,(H,52,54)(H,56,57)(H,58,59)/b7-5-,13-11-,19-17-,23-22-,26-25-,31-29-,37-35-
• InChIKey: WAJYBELWLVJMID-CAXYEOETSA-N
• XLogP: 13.06
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.22
LogP ≤ 5	13.06
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 3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(nonadecanoylamino)propanoic acid?

The IUPAC name of 3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(nonadecanoylamino)propanoic acid (CID 165313271) is 3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(nonadecanoylamino)propanoic acid.

What is the SMILES notation for 3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(nonadecanoylamino)propanoic acid?

The canonical SMILES for 3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(nonadecanoylamino)propanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCCCCCCC)C(=O)O.

What is the InChIKey of 3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(nonadecanoylamino)propanoic acid?

The InChIKey is WAJYBELWLVJMID-CAXYEOETSA-N. The full InChI is InChI=1S/C51H86NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(55)60-44-47(53)45-61-63(58,59)62-46-48(51(56)57)52-49(54)42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,25-26,29,31,35,37,47-48,53H,3-4,6,8-10,12,14-16,18,20-21,24,27-28,30,32-34,36,38-46H2,1-2H3,(H,52,54)(H,56,57)(H,58,59)/b7-5-,13-11-,19-17-,23-22-,26-25-,31-29-,37-35-.

What are the key properties of 3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(nonadecanoylamino)propanoic acid?

3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(nonadecanoylamino)propanoic acid has a molecular weight of 904.22 g/mol, XLogP of 13.06, 44 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(nonadecanoylamino)propanoic acid is sourced from PubChem (CID 165313271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).