[(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] pentacosanoate

C92H180O17P2 — CID 156927783

IUPAC[(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C92H180O17P2/c1-5-9-13-17-21-25-28-31-34-37-40-43-44-47-50-53-56-59-63-67-71-75-79-92(97)109-88(83-103-90(95)77-73-69-65-61-57-54-51-48-45-41-38-35-32-29-26-22-18-14-10-6-2)85-107-111(100,101)105-81-86(93)80-104-110(98,99)106-84-87(82-102-89(94)76-72-68-64-60-24-20-16-12-8-4)108-91(96)78-74-70-66-62-58-55-52-49-46-42-39-36-33-30-27-23-19-15-11-7-3/h86-88,93H,5-85H2,1-4H3,(H,98,99)(H,100,101)/t86-,87+,88+/m0/s1
InChIKeyTZLKRXUNKMZUSU-QASIZSPASA-N
MW1620.38 g/mol
LogP28.86
Rot. Bonds93

About [(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] pentacosanoate

[(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] pentacosanoate (PubChem CID 156927783) has the molecular formula C92H180O17P2 and a molecular weight of 1620.38 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] pentacosanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] pentacosanoate
PubChem CID156927783
Molecular FormulaC92H180O17P2
Molecular Weight1620.38 g/mol
Exact Mass1619.27
IUPAC Name[(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C92H180O17P2/c1-5-9-13-17-21-25-28-31-34-37-40-43-44-47-50-53-56-59-63-67-71-75-79-92(97)109-88(83-103-90(95)77-73-69-65-61-57-54-51-48-45-41-38-35-32-29-26-22-18-14-10-6-2)85-107-111(100,101)105-81-86(93)80-104-110(98,99)106-84-87(82-102-89(94)76-72-68-64-60-24-20-16-12-8-4)108-91(96)78-74-70-66-62-58-55-52-49-46-42-39-36-33-30-27-23-19-15-11-7-3/h86-88,93H,5-85H2,1-4H3,(H,98,99)(H,100,101)/t86-,87+,88+/m0/s1
InChIKeyTZLKRXUNKMZUSU-QASIZSPASA-N
XLogP28.86
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds93
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001620.38
LogP ≤ 528.86
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)-3-dodecanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] pentacosanoate?
The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] pentacosanoate (CID 156927783) is [(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] pentacosanoate.
What is the SMILES notation for [(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] pentacosanoate?
The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] pentacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] pentacosanoate?
The InChIKey is TZLKRXUNKMZUSU-QASIZSPASA-N. The full InChI is InChI=1S/C92H180O17P2/c1-5-9-13-17-21-25-28-31-34-37-40-43-44-47-50-53-56-59-63-67-71-75-79-92(97)109-88(83-103-90(95)77-73-69-65-61-57-54-51-48-45-41-38-35-32-29-26-22-18-14-10-6-2)85-107-111(100,101)105-81-86(93)80-104-110(98,99)106-84-87(82-102-89(94)76-72-68-64-60-24-20-16-12-8-4)108-91(96)78-74-70-66-62-58-55-52-49-46-42-39-36-33-30-27-23-19-15-11-7-3/h86-88,93H,5-85H2,1-4H3,(H,98,99)(H,100,101)/t86-,87+,88+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] pentacosanoate?
[(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] pentacosanoate has a molecular weight of 1620.38 g/mol, XLogP of 28.86, 93 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)-3-dodecanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] pentacosanoate is sourced from PubChem (CID 156927783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).