(2S)-2-amino-3-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C44H74NO12P — CID 156986179

About (2S)-2-amino-3-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 156986179) has the molecular formula C44H74NO12P and a molecular weight of 840.04 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 156986179
• Molecular Formula: C44H74NO12P
• Molecular Weight: 840.04 g/mol
• Exact Mass: 839.49
• IUPAC Name: (2S)-2-amino-3-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC[C@H](O)[C@@H](O)C/C=C\CCCCC
• InChI: InChI=1S/C44H74NO12P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-25-29-33-42(48)54-35-38(36-55-58(52,53)56-37-39(45)44(50)51)57-43(49)34-30-26-22-24-28-32-41(47)40(46)31-27-23-10-8-6-4-2/h5,7,11-12,14-15,17-18,20-21,23,27,38-41,46-47H,3-4,6,8-10,13,16,19,22,24-26,28-37,45H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,12-11-,15-14-,18-17-,21-20-,27-23-/t38-,39+,40+,41+/m1/s1
• InChIKey: NRYINAFOEJHOAZ-XELJDVRBSA-N
• XLogP: 8.89
• TPSA: 212.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 38
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.04
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 156986179) is (2S)-2-amino-3-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC[C@H](O)[C@@H](O)C/C=C\CCCCC.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is NRYINAFOEJHOAZ-XELJDVRBSA-N. The full InChI is InChI=1S/C44H74NO12P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-25-29-33-42(48)54-35-38(36-55-58(52,53)56-37-39(45)44(50)51)57-43(49)34-30-26-22-24-28-32-41(47)40(46)31-27-23-10-8-6-4-2/h5,7,11-12,14-15,17-18,20-21,23,27,38-41,46-47H,3-4,6,8-10,13,16,19,22,24-26,28-37,45H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,12-11-,15-14-,18-17-,21-20-,27-23-/t38-,39+,40+,41+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 840.04 g/mol, XLogP of 8.89, 38 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 156986179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).