3-[[3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid

C43H76NO10P — CID 165242995

About 3-[[3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid

3-[[3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid (PubChem CID 165242995) has the molecular formula C43H76NO10P and a molecular weight of 798.05 g/mol. Its IUPAC name is 3-[[3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid
• PubChem CID: 165242995
• Molecular Formula: C43H76NO10P
• Molecular Weight: 798.05 g/mol
• Exact Mass: 797.52
• IUPAC Name: 3-[[3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCC)C(=O)O
• InChI: InChI=1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(46)44-40(43(48)49)38-54-55(50,51)53-37-39(45)36-52-42(47)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,39-40,45H,3-4,6,8-10,12,14-15,20-38H2,1-2H3,(H,44,46)(H,48,49)(H,50,51)/b7-5-,13-11-,18-16-,19-17-
• InChIKey: KNQLUMGFUPVZDX-PPEBMUNXSA-N
• XLogP: 10.61
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.05
LogP ≤ 5	10.61
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-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid?

The IUPAC name of 3-[[3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid (CID 165242995) is 3-[[3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid?

The canonical SMILES for 3-[[3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCC)C(=O)O.

What is the InChIKey of 3-[[3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid?

The InChIKey is KNQLUMGFUPVZDX-PPEBMUNXSA-N. The full InChI is InChI=1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(46)44-40(43(48)49)38-54-55(50,51)53-37-39(45)36-52-42(47)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,39-40,45H,3-4,6,8-10,12,14-15,20-38H2,1-2H3,(H,44,46)(H,48,49)(H,50,51)/b7-5-,13-11-,18-16-,19-17-.

What are the key properties of 3-[[3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid?

3-[[3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid has a molecular weight of 798.05 g/mol, XLogP of 10.61, 39 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid is sourced from PubChem (CID 165242995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).