[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] octadecanoate

C42H79O10P — CID 134773380

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] octadecanoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] octadecanoate (PubChem CID 134773380) has the molecular formula C42H79O10P and a molecular weight of 775.06 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] octadecanoate
• PubChem CID: 134773380
• Molecular Formula: C42H79O10P
• Molecular Weight: 775.06 g/mol
• Exact Mass: 774.54
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] octadecanoate
• SMILES: CCCCCC/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,18,20,39-40,43-44H,3-13,15,17,19,21-38H2,1-2H3,(H,47,48)/b16-14+,20-18+/t39-,40+/m0/s1
• InChIKey: VKNVSDMSWZFBHB-NUTRMDHXSA-N
• XLogP: 11.00
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.06
LogP ≤ 5	11.00
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 [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] octadecanoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] octadecanoate (CID 134773380) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] octadecanoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] octadecanoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] octadecanoate is CCCCCC/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] octadecanoate?

The InChIKey is VKNVSDMSWZFBHB-NUTRMDHXSA-N. The full InChI is InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,18,20,39-40,43-44H,3-13,15,17,19,21-38H2,1-2H3,(H,47,48)/b16-14+,20-18+/t39-,40+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] octadecanoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] octadecanoate has a molecular weight of 775.06 g/mol, XLogP of 11.00, 40 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] octadecanoate is sourced from PubChem (CID 134773380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).