[(2R)-2-docosanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate

C88H172O17P2 — CID 156952957

IUPAC[(2R)-2-docosanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C88H172O17P2/c1-5-9-13-17-21-25-29-33-36-39-41-44-46-49-53-57-61-65-69-73-86(91)99-79-84(105-88(93)75-71-67-63-59-55-51-48-45-42-40-37-34-30-26-22-18-14-10-6-2)81-103-107(96,97)101-77-82(89)76-100-106(94,95)102-80-83(78-98-85(90)72-68-64-60-56-52-32-28-24-20-16-12-8-4)104-87(92)74-70-66-62-58-54-50-47-43-38-35-31-27-23-19-15-11-7-3/h82-84,89H,5-81H2,1-4H3,(H,94,95)(H,96,97)/t82?,83-,84-/m1/s1
InChIKeyBSKOTOUWIMSJGV-SWWVBSRSSA-N
MW1564.27 g/mol
LogP27.30
Rot. Bonds89

About [(2R)-2-docosanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate

[(2R)-2-docosanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate (PubChem CID 156952957) has the molecular formula C88H172O17P2 and a molecular weight of 1564.27 g/mol. Its IUPAC name is [(2R)-2-docosanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate.

Molecular Properties

Compound Name[(2R)-2-docosanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate
PubChem CID156952957
Molecular FormulaC88H172O17P2
Molecular Weight1564.27 g/mol
Exact Mass1563.21
IUPAC Name[(2R)-2-docosanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C88H172O17P2/c1-5-9-13-17-21-25-29-33-36-39-41-44-46-49-53-57-61-65-69-73-86(91)99-79-84(105-88(93)75-71-67-63-59-55-51-48-45-42-40-37-34-30-26-22-18-14-10-6-2)81-103-107(96,97)101-77-82(89)76-100-106(94,95)102-80-83(78-98-85(90)72-68-64-60-56-52-32-28-24-20-16-12-8-4)104-87(92)74-70-66-62-58-54-50-47-43-38-35-31-27-23-19-15-11-7-3/h82-84,89H,5-81H2,1-4H3,(H,94,95)(H,96,97)/t82?,83-,84-/m1/s1
InChIKeyBSKOTOUWIMSJGV-SWWVBSRSSA-N
XLogP27.30
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds89
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001564.27
LogP ≤ 527.30
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)-2-docosanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-2-docosanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate?
The IUPAC name of [(2R)-2-docosanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate (CID 156952957) is [(2R)-2-docosanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate.
What is the SMILES notation for [(2R)-2-docosanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate?
The canonical SMILES for [(2R)-2-docosanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-docosanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate?
The InChIKey is BSKOTOUWIMSJGV-SWWVBSRSSA-N. The full InChI is InChI=1S/C88H172O17P2/c1-5-9-13-17-21-25-29-33-36-39-41-44-46-49-53-57-61-65-69-73-86(91)99-79-84(105-88(93)75-71-67-63-59-55-51-48-45-42-40-37-34-30-26-22-18-14-10-6-2)81-103-107(96,97)101-77-82(89)76-100-106(94,95)102-80-83(78-98-85(90)72-68-64-60-56-52-32-28-24-20-16-12-8-4)104-87(92)74-70-66-62-58-54-50-47-43-38-35-31-27-23-19-15-11-7-3/h82-84,89H,5-81H2,1-4H3,(H,94,95)(H,96,97)/t82?,83-,84-/m1/s1.
What are the key properties of [(2R)-2-docosanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate?
[(2R)-2-docosanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate has a molecular weight of 1564.27 g/mol, XLogP of 27.30, 89 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-docosanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate is sourced from PubChem (CID 156952957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).