[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(undecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-henicosanoyloxypropan-2-yl] pentacosanoate

C77H150O17P2 — CID 156915802

IUPAC[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(undecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-henicosanoyloxypropan-2-yl] pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCC
InChIInChI=1S/C77H150O17P2/c1-5-9-13-17-21-25-27-29-31-33-35-36-37-38-40-42-44-46-48-52-56-60-64-77(82)94-73(68-88-75(80)62-58-54-51-47-45-43-41-39-34-32-30-28-26-22-18-14-10-6-2)70-92-96(85,86)90-66-71(78)65-89-95(83,84)91-69-72(93-76(81)63-59-55-50-24-20-16-12-8-4)67-87-74(79)61-57-53-49-23-19-15-11-7-3/h71-73,78H,5-70H2,1-4H3,(H,83,84)(H,85,86)/t71-,72+,73+/m0/s1
InChIKeyIJRGYVRGTPKIJG-DFXUENRWSA-N
MW1409.98 g/mol
LogP23.01
Rot. Bonds78

About [(2R)-1-[[(2S)-3-[[(2R)-2,3-di(undecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-henicosanoyloxypropan-2-yl] pentacosanoate

[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(undecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-henicosanoyloxypropan-2-yl] pentacosanoate (PubChem CID 156915802) has the molecular formula C77H150O17P2 and a molecular weight of 1409.98 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-2,3-di(undecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-henicosanoyloxypropan-2-yl] pentacosanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(undecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-henicosanoyloxypropan-2-yl] pentacosanoate
PubChem CID156915802
Molecular FormulaC77H150O17P2
Molecular Weight1409.98 g/mol
Exact Mass1409.03
IUPAC Name[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(undecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-henicosanoyloxypropan-2-yl] pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCC
InChIInChI=1S/C77H150O17P2/c1-5-9-13-17-21-25-27-29-31-33-35-36-37-38-40-42-44-46-48-52-56-60-64-77(82)94-73(68-88-75(80)62-58-54-51-47-45-43-41-39-34-32-30-28-26-22-18-14-10-6-2)70-92-96(85,86)90-66-71(78)65-89-95(83,84)91-69-72(93-76(81)63-59-55-50-24-20-16-12-8-4)67-87-74(79)61-57-53-49-23-19-15-11-7-3/h71-73,78H,5-70H2,1-4H3,(H,83,84)(H,85,86)/t71-,72+,73+/m0/s1
InChIKeyIJRGYVRGTPKIJG-DFXUENRWSA-N
XLogP23.01
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds78
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001409.98
LogP ≤ 523.01
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-[[(2S)-3-[[(2R)-2,3-di(undecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-henicosanoyloxypropan-2-yl] pentacosanoate?
The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-2,3-di(undecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-henicosanoyloxypropan-2-yl] pentacosanoate (CID 156915802) is [(2R)-1-[[(2S)-3-[[(2R)-2,3-di(undecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-henicosanoyloxypropan-2-yl] pentacosanoate.
What is the SMILES notation for [(2R)-1-[[(2S)-3-[[(2R)-2,3-di(undecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-henicosanoyloxypropan-2-yl] pentacosanoate?
The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-2,3-di(undecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-henicosanoyloxypropan-2-yl] pentacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCC.
What is the InChIKey of [(2R)-1-[[(2S)-3-[[(2R)-2,3-di(undecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-henicosanoyloxypropan-2-yl] pentacosanoate?
The InChIKey is IJRGYVRGTPKIJG-DFXUENRWSA-N. The full InChI is InChI=1S/C77H150O17P2/c1-5-9-13-17-21-25-27-29-31-33-35-36-37-38-40-42-44-46-48-52-56-60-64-77(82)94-73(68-88-75(80)62-58-54-51-47-45-43-41-39-34-32-30-28-26-22-18-14-10-6-2)70-92-96(85,86)90-66-71(78)65-89-95(83,84)91-69-72(93-76(81)63-59-55-50-24-20-16-12-8-4)67-87-74(79)61-57-53-49-23-19-15-11-7-3/h71-73,78H,5-70H2,1-4H3,(H,83,84)(H,85,86)/t71-,72+,73+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-3-[[(2R)-2,3-di(undecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-henicosanoyloxypropan-2-yl] pentacosanoate?
[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(undecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-henicosanoyloxypropan-2-yl] pentacosanoate has a molecular weight of 1409.98 g/mol, XLogP of 23.01, 78 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)-2,3-di(undecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-henicosanoyloxypropan-2-yl] pentacosanoate is sourced from PubChem (CID 156915802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).