(2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C42H70NO11P — CID 156984630

About (2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 156984630) has the molecular formula C42H70NO11P and a molecular weight of 795.99 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 156984630
• Molecular Formula: C42H70NO11P
• Molecular Weight: 795.99 g/mol
• Exact Mass: 795.47
• IUPAC Name: (2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C42H70NO11P/c1-3-5-7-9-11-12-13-14-15-16-20-24-28-32-40(45)51-34-38(35-52-55(49,50)53-36-39(43)42(47)48)54-41(46)33-29-25-21-18-17-19-23-27-31-37(44)30-26-22-10-8-6-4-2/h6,8,12-13,18-19,21-23,26-27,31,37-39,44H,3-5,7,9-11,14-17,20,24-25,28-30,32-36,43H2,1-2H3,(H,47,48)(H,49,50)/b8-6-,13-12-,21-18-,23-19-,26-22-,31-27+/t37?,38-,39+/m1/s1
• InChIKey: VQSTWQVMSFMCQE-UQQCEYHHSA-N
• XLogP: 9.14
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.99
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 156984630) is (2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is VQSTWQVMSFMCQE-UQQCEYHHSA-N. The full InChI is InChI=1S/C42H70NO11P/c1-3-5-7-9-11-12-13-14-15-16-20-24-28-32-40(45)51-34-38(35-52-55(49,50)53-36-39(43)42(47)48)54-41(46)33-29-25-21-18-17-19-23-27-31-37(44)30-26-22-10-8-6-4-2/h6,8,12-13,18-19,21-23,26-27,31,37-39,44H,3-5,7,9-11,14-17,20,24-25,28-30,32-36,43H2,1-2H3,(H,47,48)(H,49,50)/b8-6-,13-12-,21-18-,23-19-,26-22-,31-27+/t37?,38-,39+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 795.99 g/mol, XLogP of 9.14, 36 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 156984630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).