[(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptadecanoate

C55H106O17P2 — CID 131824083

IUPAC[(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCC
InChIInChI=1S/C55H106O17P2/c1-5-9-13-17-20-22-23-24-25-26-27-30-34-38-42-55(60)72-51(46-66-53(58)40-36-32-29-21-18-14-10-6-2)48-70-74(63,64)68-44-49(56)43-67-73(61,62)69-47-50(45-65-52(57)39-35-31-16-12-8-4)71-54(59)41-37-33-28-19-15-11-7-3/h49-51,56H,5-48H2,1-4H3,(H,61,62)(H,63,64)/t49-,50+,51+/m0/s1
InChIKeyOFOFGANPCYMOKJ-FRAWRBJYSA-N
MW1101.38 g/mol
LogP14.43
Rot. Bonds56

About [(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptadecanoate

[(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptadecanoate (PubChem CID 131824083) has the molecular formula C55H106O17P2 and a molecular weight of 1101.38 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptadecanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptadecanoate
PubChem CID131824083
Molecular FormulaC55H106O17P2
Molecular Weight1101.38 g/mol
Exact Mass1100.69
IUPAC Name[(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCC
InChIInChI=1S/C55H106O17P2/c1-5-9-13-17-20-22-23-24-25-26-27-30-34-38-42-55(60)72-51(46-66-53(58)40-36-32-29-21-18-14-10-6-2)48-70-74(63,64)68-44-49(56)43-67-73(61,62)69-47-50(45-65-52(57)39-35-31-16-12-8-4)71-54(59)41-37-33-28-19-15-11-7-3/h49-51,56H,5-48H2,1-4H3,(H,61,62)(H,63,64)/t49-,50+,51+/m0/s1
InChIKeyOFOFGANPCYMOKJ-FRAWRBJYSA-N
XLogP14.43
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds56
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.38
LogP ≤ 514.43
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)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptadecanoate?
The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptadecanoate (CID 131824083) is [(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptadecanoate.
What is the SMILES notation for [(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptadecanoate?
The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptadecanoate is CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCC.
What is the InChIKey of [(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptadecanoate?
The InChIKey is OFOFGANPCYMOKJ-FRAWRBJYSA-N. The full InChI is InChI=1S/C55H106O17P2/c1-5-9-13-17-20-22-23-24-25-26-27-30-34-38-42-55(60)72-51(46-66-53(58)40-36-32-29-21-18-14-10-6-2)48-70-74(63,64)68-44-49(56)43-67-73(61,62)69-47-50(45-65-52(57)39-35-31-16-12-8-4)71-54(59)41-37-33-28-19-15-11-7-3/h49-51,56H,5-48H2,1-4H3,(H,61,62)(H,63,64)/t49-,50+,51+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptadecanoate?
[(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptadecanoate has a molecular weight of 1101.38 g/mol, XLogP of 14.43, 56 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)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptadecanoate is sourced from PubChem (CID 131824083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).