[(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate

C82H160O17P2 — CID 131829382

IUPAC[(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C82H160O17P2/c1-5-9-13-17-20-23-26-29-31-33-35-37-39-41-43-45-48-51-54-57-61-65-69-82(87)99-78(73-93-80(85)67-63-59-55-52-49-47-44-42-40-38-36-34-32-30-27-24-21-18-14-10-6-2)75-97-101(90,91)95-71-76(83)70-94-100(88,89)96-74-77(72-92-79(84)66-62-58-16-12-8-4)98-81(86)68-64-60-56-53-50-46-28-25-22-19-15-11-7-3/h76-78,83H,5-75H2,1-4H3,(H,88,89)(H,90,91)/t76-,77+,78+/m0/s1
InChIKeyUUFLVEXCLODKGR-GULVTGOISA-N
MW1480.11 g/mol
LogP24.96
Rot. Bonds83

About [(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate

[(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate (PubChem CID 131829382) has the molecular formula C82H160O17P2 and a molecular weight of 1480.11 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate
PubChem CID131829382
Molecular FormulaC82H160O17P2
Molecular Weight1480.11 g/mol
Exact Mass1479.11
IUPAC Name[(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C82H160O17P2/c1-5-9-13-17-20-23-26-29-31-33-35-37-39-41-43-45-48-51-54-57-61-65-69-82(87)99-78(73-93-80(85)67-63-59-55-52-49-47-44-42-40-38-36-34-32-30-27-24-21-18-14-10-6-2)75-97-101(90,91)95-71-76(83)70-94-100(88,89)96-74-77(72-92-79(84)66-62-58-16-12-8-4)98-81(86)68-64-60-56-53-50-46-28-25-22-19-15-11-7-3/h76-78,83H,5-75H2,1-4H3,(H,88,89)(H,90,91)/t76-,77+,78+/m0/s1
InChIKeyUUFLVEXCLODKGR-GULVTGOISA-N
XLogP24.96
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds83
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001480.11
LogP ≤ 524.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate with MolForge

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Related Compounds

[(2R)-1-docosanoyloxy-3-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] tetracosanoate
CID 156951916
[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] icosanoate
CID 156943864
[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] tricosanoate
CID 156911661
[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(tridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] nonadecanoate
CID 156932229
[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-docosanoyloxypropan-2-yl] tricosanoate
CID 131824010
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-octadecanoyloxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] pentacosanoate
CID 156946548
[(2R)-1-henicosanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] tetracosanoate
CID 156951451
[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] nonadecanoate
CID 156910648
[(2R)-3-[[3-[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 102383106
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate
CID 156919162
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tetradecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] heptadecanoate
CID 156918186
[(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate
CID 156958868

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate?
The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate (CID 131829382) is [(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate.
What is the SMILES notation for [(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate?
The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate?
The InChIKey is UUFLVEXCLODKGR-GULVTGOISA-N. The full InChI is InChI=1S/C82H160O17P2/c1-5-9-13-17-20-23-26-29-31-33-35-37-39-41-43-45-48-51-54-57-61-65-69-82(87)99-78(73-93-80(85)67-63-59-55-52-49-47-44-42-40-38-36-34-32-30-27-24-21-18-14-10-6-2)75-97-101(90,91)95-71-76(83)70-94-100(88,89)96-74-77(72-92-79(84)66-62-58-16-12-8-4)98-81(86)68-64-60-56-53-50-46-28-25-22-19-15-11-7-3/h76-78,83H,5-75H2,1-4H3,(H,88,89)(H,90,91)/t76-,77+,78+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate?
[(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate has a molecular weight of 1480.11 g/mol, XLogP of 24.96, 83 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate is sourced from PubChem (CID 131829382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).