[(2R)-1-heptadecanoyloxy-3-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] icosanoate

C78H152O17P2 — CID 156951739

IUPAC[(2R)-1-heptadecanoyloxy-3-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C78H152O17P2/c1-5-9-13-17-21-25-29-33-36-37-38-41-45-49-53-57-61-65-78(83)95-74(69-89-76(81)63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2)71-93-97(86,87)91-67-72(79)66-90-96(84,85)92-70-73(68-88-75(80)62-58-54-50-46-42-32-28-24-20-16-12-8-4)94-77(82)64-60-56-52-48-44-40-35-31-27-23-19-15-11-7-3/h72-74,79H,5-71H2,1-4H3,(H,84,85)(H,86,87)/t72-,73+,74+/m0/s1
InChIKeyATSVFXFHVWVNPH-HNWAUUSMSA-N
MW1424.00 g/mol
LogP23.40
Rot. Bonds79

About [(2R)-1-heptadecanoyloxy-3-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] icosanoate

[(2R)-1-heptadecanoyloxy-3-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] icosanoate (PubChem CID 156951739) has the molecular formula C78H152O17P2 and a molecular weight of 1424.00 g/mol. Its IUPAC name is [(2R)-1-heptadecanoyloxy-3-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] icosanoate.

Molecular Properties

Compound Name[(2R)-1-heptadecanoyloxy-3-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] icosanoate
PubChem CID156951739
Molecular FormulaC78H152O17P2
Molecular Weight1424.00 g/mol
Exact Mass1423.05
IUPAC Name[(2R)-1-heptadecanoyloxy-3-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C78H152O17P2/c1-5-9-13-17-21-25-29-33-36-37-38-41-45-49-53-57-61-65-78(83)95-74(69-89-76(81)63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2)71-93-97(86,87)91-67-72(79)66-90-96(84,85)92-70-73(68-88-75(80)62-58-54-50-46-42-32-28-24-20-16-12-8-4)94-77(82)64-60-56-52-48-44-40-35-31-27-23-19-15-11-7-3/h72-74,79H,5-71H2,1-4H3,(H,84,85)(H,86,87)/t72-,73+,74+/m0/s1
InChIKeyATSVFXFHVWVNPH-HNWAUUSMSA-N
XLogP23.40
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds79
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001424.00
LogP ≤ 523.40
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'}

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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-heptadecanoyloxy-3-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] icosanoate?
The IUPAC name of [(2R)-1-heptadecanoyloxy-3-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] icosanoate (CID 156951739) is [(2R)-1-heptadecanoyloxy-3-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] icosanoate.
What is the SMILES notation for [(2R)-1-heptadecanoyloxy-3-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] icosanoate?
The canonical SMILES for [(2R)-1-heptadecanoyloxy-3-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-1-heptadecanoyloxy-3-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] icosanoate?
The InChIKey is ATSVFXFHVWVNPH-HNWAUUSMSA-N. The full InChI is InChI=1S/C78H152O17P2/c1-5-9-13-17-21-25-29-33-36-37-38-41-45-49-53-57-61-65-78(83)95-74(69-89-76(81)63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2)71-93-97(86,87)91-67-72(79)66-90-96(84,85)92-70-73(68-88-75(80)62-58-54-50-46-42-32-28-24-20-16-12-8-4)94-77(82)64-60-56-52-48-44-40-35-31-27-23-19-15-11-7-3/h72-74,79H,5-71H2,1-4H3,(H,84,85)(H,86,87)/t72-,73+,74+/m0/s1.
What are the key properties of [(2R)-1-heptadecanoyloxy-3-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] icosanoate?
[(2R)-1-heptadecanoyloxy-3-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] icosanoate has a molecular weight of 1424.00 g/mol, XLogP of 23.40, 79 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-heptadecanoyloxy-3-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] icosanoate is sourced from PubChem (CID 156951739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).