(2S)-2-amino-3-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C40H74NO12P — CID 156984620

About (2S)-2-amino-3-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 156984620) has the molecular formula C40H74NO12P and a molecular weight of 792.00 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 156984620
• Molecular Formula: C40H74NO12P
• Molecular Weight: 792.00 g/mol
• Exact Mass: 791.49
• IUPAC Name: (2S)-2-amino-3-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCC/C=C\C[C@H](O)[C@@H](O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C40H74NO12P/c1-3-5-7-9-11-12-13-14-15-16-17-21-25-29-38(44)50-31-34(32-51-54(48,49)52-33-35(41)40(46)47)53-39(45)30-26-22-18-20-24-28-37(43)36(42)27-23-19-10-8-6-4-2/h12-13,19,23,34-37,42-43H,3-11,14-18,20-22,24-33,41H2,1-2H3,(H,46,47)(H,48,49)/b13-12-,23-19-/t34-,35+,36+,37+/m1/s1
• InChIKey: XNLZWCSHXDDICG-ZDXDZBSXSA-N
• XLogP: 8.22
• TPSA: 212.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.00
LogP ≤ 5	8.22
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-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 156984620) is (2S)-2-amino-3-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]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-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCC/C=C\C[C@H](O)[C@@H](O)CCCCCCCC(=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)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is XNLZWCSHXDDICG-ZDXDZBSXSA-N. The full InChI is InChI=1S/C40H74NO12P/c1-3-5-7-9-11-12-13-14-15-16-17-21-25-29-38(44)50-31-34(32-51-54(48,49)52-33-35(41)40(46)47)53-39(45)30-26-22-18-20-24-28-37(43)36(42)27-23-19-10-8-6-4-2/h12-13,19,23,34-37,42-43H,3-11,14-18,20-22,24-33,41H2,1-2H3,(H,46,47)(H,48,49)/b13-12-,23-19-/t34-,35+,36+,37+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 792.00 g/mol, XLogP of 8.22, 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-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 156984620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).