(2S)-2-amino-3-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C43H80NO10P — CID 52925377

About (2S)-2-amino-3-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 52925377) has the molecular formula C43H80NO10P and a molecular weight of 802.08 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 52925377
• Molecular Formula: C43H80NO10P
• Molecular Weight: 802.08 g/mol
• Exact Mass: 801.55
• IUPAC Name: (2S)-2-amino-3-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C43H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h16-19,39-40H,3-15,20-38,44H2,1-2H3,(H,47,48)(H,49,50)/b18-16-,19-17-/t39-,40+/m1/s1
• InChIKey: ITLKAUPUYGJDON-NBWDJCFRSA-N
• XLogP: 11.45
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.08
LogP ≤ 5	11.45
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-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 52925377) is (2S)-2-amino-3-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is ITLKAUPUYGJDON-NBWDJCFRSA-N. The full InChI is InChI=1S/C43H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h16-19,39-40H,3-15,20-38,44H2,1-2H3,(H,47,48)(H,49,50)/b18-16-,19-17-/t39-,40+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 802.08 g/mol, XLogP of 11.45, 41 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 52925377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).