[(2R)-1-[[(2R)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] pentadecanoate

C56H108O17P2 — CID 163183474

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

About [(2R)-1-[[(2R)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] pentadecanoate

[(2R)-1-[[(2R)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] pentadecanoate (PubChem CID 163183474) has the molecular formula C56H108O17P2 and a molecular weight of 1115.41 g/mol. Its IUPAC name is [(2R)-1-[[(2R)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] pentadecanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2R)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] pentadecanoate
PubChem CID163183474
Molecular FormulaC56H108O17P2
Molecular Weight1115.41 g/mol
Exact Mass1114.71
IUPAC Name[(2R)-1-[[(2R)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C56H108O17P2/c1-5-9-13-17-20-23-24-25-28-31-35-39-43-56(61)72-51(46-66-53(58)40-36-32-16-12-8-4)48-70-74(62,63)68-44-50(57)45-69-75(64,65)71-49-52(73-55(60)42-38-34-30-27-22-19-15-11-7-3)47-67-54(59)41-37-33-29-26-21-18-14-10-6-2/h50-52,57H,5-49H2,1-4H3,(H,62,63)(H,64,65)/t50-,51-,52-/m1/s1
InChIKeyBLKSXQZLAJTPAU-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'}

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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-[[(2R)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] pentadecanoate?
The IUPAC name of [(2R)-1-[[(2R)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] pentadecanoate (CID 163183474) is [(2R)-1-[[(2R)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] pentadecanoate.
What is the SMILES notation for [(2R)-1-[[(2R)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] pentadecanoate?
The canonical SMILES for [(2R)-1-[[(2R)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] pentadecanoate is CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2R)-1-[[(2R)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] pentadecanoate?
The InChIKey is BLKSXQZLAJTPAU-MIJMJOLLSA-N. The full InChI is InChI=1S/C56H108O17P2/c1-5-9-13-17-20-23-24-25-28-31-35-39-43-56(61)72-51(46-66-53(58)40-36-32-16-12-8-4)48-70-74(62,63)68-44-50(57)45-69-75(64,65)71-49-52(73-55(60)42-38-34-30-27-22-19-15-11-7-3)47-67-54(59)41-37-33-29-26-21-18-14-10-6-2/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)-1-[[(2R)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] pentadecanoate?
[(2R)-1-[[(2R)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] pentadecanoate 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)-1-[[(2R)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] pentadecanoate is sourced from PubChem (CID 163183474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).