[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadeca-9,12,15-trienoyloxypropan-2-yl] octadeca-6,9,12-trienoate

C42H71O10P — CID 162809088

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadeca-9,12,15-trienoyloxypropan-2-yl] octadeca-6,9,12-trienoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadeca-9,12,15-trienoyloxypropan-2-yl] octadeca-6,9,12-trienoate (PubChem CID 162809088) has the molecular formula C42H71O10P and a molecular weight of 766.99 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadeca-9,12,15-trienoyloxypropan-2-yl] octadeca-6,9,12-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadeca-9,12,15-trienoyloxypropan-2-yl] octadeca-6,9,12-trienoate
• PubChem CID: 162809088
• Molecular Formula: C42H71O10P
• Molecular Weight: 766.99 g/mol
• Exact Mass: 766.48
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadeca-9,12,15-trienoyloxypropan-2-yl] octadeca-6,9,12-trienoate
• SMILES: CCC=CCC=CCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC=CCC=CCC=CCCCCC
• InChI: InChI=1S/C42H71O10P/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/h5,7,11-14,17-20,24,26,39-40,43-44H,3-4,6,8-10,15-16,21-23,25,27-38H2,1-2H3,(H,47,48)/t39-,40+/m0/s1
• InChIKey: NRMAAXFTMGOMBX-IOLBBIBUSA-N
• XLogP: 10.11
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.99
LogP ≤ 5	10.11
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadeca-9,12,15-trienoyloxypropan-2-yl] octadeca-6,9,12-trienoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadeca-9,12,15-trienoyloxypropan-2-yl] octadeca-6,9,12-trienoate (CID 162809088) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadeca-9,12,15-trienoyloxypropan-2-yl] octadeca-6,9,12-trienoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadeca-9,12,15-trienoyloxypropan-2-yl] octadeca-6,9,12-trienoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadeca-9,12,15-trienoyloxypropan-2-yl] octadeca-6,9,12-trienoate is CCC=CCC=CCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC=CCC=CCC=CCCCCC.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadeca-9,12,15-trienoyloxypropan-2-yl] octadeca-6,9,12-trienoate?

The InChIKey is NRMAAXFTMGOMBX-IOLBBIBUSA-N. The full InChI is InChI=1S/C42H71O10P/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/h5,7,11-14,17-20,24,26,39-40,43-44H,3-4,6,8-10,15-16,21-23,25,27-38H2,1-2H3,(H,47,48)/t39-,40+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadeca-9,12,15-trienoyloxypropan-2-yl] octadeca-6,9,12-trienoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadeca-9,12,15-trienoyloxypropan-2-yl] octadeca-6,9,12-trienoate has a molecular weight of 766.99 g/mol, XLogP of 10.11, 36 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadeca-9,12,15-trienoyloxypropan-2-yl] octadeca-6,9,12-trienoate is sourced from PubChem (CID 162809088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).