[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

C38H69O11P — CID 156974660

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (PubChem CID 156974660) has the molecular formula C38H69O11P and a molecular weight of 732.93 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
• PubChem CID: 156974660
• Molecular Formula: C38H69O11P
• Molecular Weight: 732.93 g/mol
• Exact Mass: 732.46
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
• SMILES: CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC(C)C
• InChI: InChI=1S/C38H69O11P/c1-4-5-6-7-10-15-20-25-34(40)26-21-16-13-18-22-27-37(42)46-31-36(32-48-50(44,45)47-30-35(41)29-39)49-38(43)28-23-17-12-9-8-11-14-19-24-33(2)3/h10,15,20,25,33,35-36,39,41H,4-9,11-14,16-19,21-24,26-32H2,1-3H3,(H,44,45)/b15-10-,25-20+/t35-,36+/m0/s1
• InChIKey: ALCRFJJRTGEFJJ-IHMWCHRMSA-N
• XLogP: 8.48
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.93
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (CID 156974660) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The InChIKey is ALCRFJJRTGEFJJ-IHMWCHRMSA-N. The full InChI is InChI=1S/C38H69O11P/c1-4-5-6-7-10-15-20-25-34(40)26-21-16-13-18-22-27-37(42)46-31-36(32-48-50(44,45)47-30-35(41)29-39)49-38(43)28-23-17-12-9-8-11-14-19-24-33(2)3/h10,15,20,25,33,35-36,39,41H,4-9,11-14,16-19,21-24,26-32H2,1-3H3,(H,44,45)/b15-10-,25-20+/t35-,36+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate has a molecular weight of 732.93 g/mol, XLogP of 8.48, 35 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is sourced from PubChem (CID 156974660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).