[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-undecanoyloxypropyl] octadecanoate

C56H108O17P2 — CID 172643869

IUPAC[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-undecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCC)OC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCC
InChIInChI=1S/C56H108O17P2/c1-5-9-13-16-19-22-24-25-26-27-28-30-32-34-37-41-54(59)67-47-52(73-56(61)42-38-35-31-21-18-15-11-7-3)49-71-75(64,65)69-45-50(57)44-68-74(62,63)70-48-51(46-66-53(58)40-12-8-4)72-55(60)43-39-36-33-29-23-20-17-14-10-6-2/h50-52,57H,5-49H2,1-4H3,(H,62,63)(H,64,65)/t50-,51-,52-/m1/s1
InChIKeyZODVKPRTMLWXKV-MIJMJOLLSA-N
MW1115.41 g/mol
LogP14.82
Rot. Bonds57

About [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-undecanoyloxypropyl] octadecanoate

[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-undecanoyloxypropyl] octadecanoate (PubChem CID 172643869) has the molecular formula C56H108O17P2 and a molecular weight of 1115.41 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-undecanoyloxypropyl] octadecanoate.

Molecular Properties

Compound Name[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-undecanoyloxypropyl] octadecanoate
PubChem CID172643869
Molecular FormulaC56H108O17P2
Molecular Weight1115.41 g/mol
Exact Mass1114.71
IUPAC Name[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-undecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCC)OC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCC
InChIInChI=1S/C56H108O17P2/c1-5-9-13-16-19-22-24-25-26-27-28-30-32-34-37-41-54(59)67-47-52(73-56(61)42-38-35-31-21-18-15-11-7-3)49-71-75(64,65)69-45-50(57)44-68-74(62,63)70-48-51(46-66-53(58)40-12-8-4)72-55(60)43-39-36-33-29-23-20-17-14-10-6-2/h50-52,57H,5-49H2,1-4H3,(H,62,63)(H,64,65)/t50-,51-,52-/m1/s1
InChIKeyZODVKPRTMLWXKV-MIJMJOLLSA-N
XLogP14.82
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds57
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.41
LogP ≤ 514.82
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)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-undecanoyloxypropyl] octadecanoate 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)-2-hexanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate
CID 155295744
[(2R)-2-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-octanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] dodecanoate
CID 163183405
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] docosanoate
CID 156933505
[(2R)-1-heptadecanoyloxy-3-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] icosanoate
CID 156951739
[(2R)-1-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-octanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptadecanoate
CID 131824676
[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] icosanoate
CID 156913860
[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate
CID 156914467
[(2R)-3-[[(2S)-3-[[(2R)-2-docosanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tricosanoyloxypropyl] tricosanoate
CID 156947431
[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-3-hexadecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate
CID 118702664
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-octanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] henicosanoate
CID 131825116
[(2R)-3-[[(2S)-3-[[(2R)-3-decanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-docosanoyloxypropyl] docosanoate
CID 156914976
[(2R)-1-heptanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 154584326

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-undecanoyloxypropyl] octadecanoate?
The IUPAC name of [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-undecanoyloxypropyl] octadecanoate (CID 172643869) is [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-undecanoyloxypropyl] octadecanoate.
What is the SMILES notation for [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-undecanoyloxypropyl] octadecanoate?
The canonical SMILES for [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-undecanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCC)OC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCC.
What is the InChIKey of [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-undecanoyloxypropyl] octadecanoate?
The InChIKey is ZODVKPRTMLWXKV-MIJMJOLLSA-N. The full InChI is InChI=1S/C56H108O17P2/c1-5-9-13-16-19-22-24-25-26-27-28-30-32-34-37-41-54(59)67-47-52(73-56(61)42-38-35-31-21-18-15-11-7-3)49-71-75(64,65)69-45-50(57)44-68-74(62,63)70-48-51(46-66-53(58)40-12-8-4)72-55(60)43-39-36-33-29-23-20-17-14-10-6-2/h50-52,57H,5-49H2,1-4H3,(H,62,63)(H,64,65)/t50-,51-,52-/m1/s1.
What are the key properties of [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-undecanoyloxypropyl] octadecanoate?
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-undecanoyloxypropyl] octadecanoate has a molecular weight of 1115.41 g/mol, XLogP of 14.82, 57 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-undecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 172643869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).