[(2R)-3-[[(2S)-3-[[(2R)-2-docosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tricosanoyloxypropyl] tricosanoate

C90H176O17P2 — CID 156937014

IUPAC[(2R)-3-[[(2S)-3-[[(2R)-2-docosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tricosanoyloxypropyl] tricosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C90H176O17P2/c1-5-9-13-17-21-25-29-32-35-38-41-44-46-49-52-55-59-63-67-71-75-88(93)101-81-86(107-90(95)77-73-69-65-61-57-54-51-48-45-42-39-36-33-30-26-22-18-14-10-6-2)83-105-109(98,99)103-79-84(91)78-102-108(96,97)104-82-85(80-100-87(92)74-70-66-62-58-28-24-20-16-12-8-4)106-89(94)76-72-68-64-60-56-53-50-47-43-40-37-34-31-27-23-19-15-11-7-3/h84-86,91H,5-83H2,1-4H3,(H,96,97)(H,98,99)/t84-,85+,86+/m0/s1
InChIKeyCSQWENNGPYNYNB-BREXPXGZSA-N
MW1592.33 g/mol
LogP28.08
Rot. Bonds91

About [(2R)-3-[[(2S)-3-[[(2R)-2-docosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tricosanoyloxypropyl] tricosanoate

[(2R)-3-[[(2S)-3-[[(2R)-2-docosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tricosanoyloxypropyl] tricosanoate (PubChem CID 156937014) has the molecular formula C90H176O17P2 and a molecular weight of 1592.33 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-3-[[(2R)-2-docosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tricosanoyloxypropyl] tricosanoate.

Molecular Properties

Compound Name[(2R)-3-[[(2S)-3-[[(2R)-2-docosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tricosanoyloxypropyl] tricosanoate
PubChem CID156937014
Molecular FormulaC90H176O17P2
Molecular Weight1592.33 g/mol
Exact Mass1591.24
IUPAC Name[(2R)-3-[[(2S)-3-[[(2R)-2-docosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tricosanoyloxypropyl] tricosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C90H176O17P2/c1-5-9-13-17-21-25-29-32-35-38-41-44-46-49-52-55-59-63-67-71-75-88(93)101-81-86(107-90(95)77-73-69-65-61-57-54-51-48-45-42-39-36-33-30-26-22-18-14-10-6-2)83-105-109(98,99)103-79-84(91)78-102-108(96,97)104-82-85(80-100-87(92)74-70-66-62-58-28-24-20-16-12-8-4)106-89(94)76-72-68-64-60-56-53-50-47-43-40-37-34-31-27-23-19-15-11-7-3/h84-86,91H,5-83H2,1-4H3,(H,96,97)(H,98,99)/t84-,85+,86+/m0/s1
InChIKeyCSQWENNGPYNYNB-BREXPXGZSA-N
XLogP28.08
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds91
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001592.33
LogP ≤ 528.08
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)-3-[[(2S)-3-[[(2R)-2-docosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tricosanoyloxypropyl] tricosanoate?
The IUPAC name of [(2R)-3-[[(2S)-3-[[(2R)-2-docosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tricosanoyloxypropyl] tricosanoate (CID 156937014) is [(2R)-3-[[(2S)-3-[[(2R)-2-docosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tricosanoyloxypropyl] tricosanoate.
What is the SMILES notation for [(2R)-3-[[(2S)-3-[[(2R)-2-docosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tricosanoyloxypropyl] tricosanoate?
The canonical SMILES for [(2R)-3-[[(2S)-3-[[(2R)-2-docosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tricosanoyloxypropyl] tricosanoate is CCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[[(2S)-3-[[(2R)-2-docosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tricosanoyloxypropyl] tricosanoate?
The InChIKey is CSQWENNGPYNYNB-BREXPXGZSA-N. The full InChI is InChI=1S/C90H176O17P2/c1-5-9-13-17-21-25-29-32-35-38-41-44-46-49-52-55-59-63-67-71-75-88(93)101-81-86(107-90(95)77-73-69-65-61-57-54-51-48-45-42-39-36-33-30-26-22-18-14-10-6-2)83-105-109(98,99)103-79-84(91)78-102-108(96,97)104-82-85(80-100-87(92)74-70-66-62-58-28-24-20-16-12-8-4)106-89(94)76-72-68-64-60-56-53-50-47-43-40-37-34-31-27-23-19-15-11-7-3/h84-86,91H,5-83H2,1-4H3,(H,96,97)(H,98,99)/t84-,85+,86+/m0/s1.
What are the key properties of [(2R)-3-[[(2S)-3-[[(2R)-2-docosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tricosanoyloxypropyl] tricosanoate?
[(2R)-3-[[(2S)-3-[[(2R)-2-docosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tricosanoyloxypropyl] tricosanoate has a molecular weight of 1592.33 g/mol, XLogP of 28.08, 91 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[[(2S)-3-[[(2R)-2-docosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tricosanoyloxypropyl] tricosanoate is sourced from PubChem (CID 156937014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).