[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] hexadecanoate

C38H69O10P — CID 134754905

About [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] hexadecanoate

[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] hexadecanoate (PubChem CID 134754905) has the molecular formula C38H69O10P and a molecular weight of 716.93 g/mol. Its IUPAC name is [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] hexadecanoate
• PubChem CID: 134754905
• Molecular Formula: C38H69O10P
• Molecular Weight: 716.93 g/mol
• Exact Mass: 716.46
• IUPAC Name: [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] hexadecanoate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C38H69O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,35-36,39-40H,3-5,7,9,11,13,15,17-34H2,1-2H3,(H,43,44)/b8-6+,12-10+,16-14+/t35-,36?/m0/s1
• InChIKey: OFNRQUIADWNBGL-ZTIDGINKSA-N
• XLogP: 9.22
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.93
LogP ≤ 5	9.22
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] hexadecanoate?

The IUPAC name of [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] hexadecanoate (CID 134754905) is [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] hexadecanoate.

What is the SMILES notation for [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] hexadecanoate?

The canonical SMILES for [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] hexadecanoate is CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] hexadecanoate?

The InChIKey is OFNRQUIADWNBGL-ZTIDGINKSA-N. The full InChI is InChI=1S/C38H69O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,35-36,39-40H,3-5,7,9,11,13,15,17-34H2,1-2H3,(H,43,44)/b8-6+,12-10+,16-14+/t35-,36?/m0/s1.

What are the key properties of [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] hexadecanoate?

[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] hexadecanoate has a molecular weight of 716.93 g/mol, XLogP of 9.22, 35 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] hexadecanoate is sourced from PubChem (CID 134754905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).