[(2R)-3-[[(2S)-3-[[(2R)-3-decanoyloxy-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate

C60H116O17P2 — CID 156908986

IUPAC[(2R)-3-[[(2S)-3-[[(2R)-3-decanoyloxy-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C60H116O17P2/c1-5-9-13-17-21-24-26-28-30-34-37-41-45-58(63)71-51-56(77-60(65)47-43-39-35-31-29-27-25-22-18-14-10-6-2)53-75-79(68,69)73-49-54(61)48-72-78(66,67)74-52-55(50-70-57(62)44-40-36-32-20-16-12-8-4)76-59(64)46-42-38-33-23-19-15-11-7-3/h54-56,61H,5-53H2,1-4H3,(H,66,67)(H,68,69)/t54-,55+,56+/m0/s1
InChIKeyZXVDSDJACOQOQO-GIBSMHJUSA-N
MW1171.52 g/mol
LogP16.38
Rot. Bonds61

About [(2R)-3-[[(2S)-3-[[(2R)-3-decanoyloxy-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate

[(2R)-3-[[(2S)-3-[[(2R)-3-decanoyloxy-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate (PubChem CID 156908986) has the molecular formula C60H116O17P2 and a molecular weight of 1171.52 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-3-[[(2R)-3-decanoyloxy-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate.

Molecular Properties

Compound Name[(2R)-3-[[(2S)-3-[[(2R)-3-decanoyloxy-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate
PubChem CID156908986
Molecular FormulaC60H116O17P2
Molecular Weight1171.52 g/mol
Exact Mass1170.77
IUPAC Name[(2R)-3-[[(2S)-3-[[(2R)-3-decanoyloxy-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C60H116O17P2/c1-5-9-13-17-21-24-26-28-30-34-37-41-45-58(63)71-51-56(77-60(65)47-43-39-35-31-29-27-25-22-18-14-10-6-2)53-75-79(68,69)73-49-54(61)48-72-78(66,67)74-52-55(50-70-57(62)44-40-36-32-20-16-12-8-4)76-59(64)46-42-38-33-23-19-15-11-7-3/h54-56,61H,5-53H2,1-4H3,(H,66,67)(H,68,69)/t54-,55+,56+/m0/s1
InChIKeyZXVDSDJACOQOQO-GIBSMHJUSA-N
XLogP16.38
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds61
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.52
LogP ≤ 516.38
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)-3-decanoyloxy-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate?
The IUPAC name of [(2R)-3-[[(2S)-3-[[(2R)-3-decanoyloxy-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate (CID 156908986) is [(2R)-3-[[(2S)-3-[[(2R)-3-decanoyloxy-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate.
What is the SMILES notation for [(2R)-3-[[(2S)-3-[[(2R)-3-decanoyloxy-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate?
The canonical SMILES for [(2R)-3-[[(2S)-3-[[(2R)-3-decanoyloxy-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate is CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[[(2S)-3-[[(2R)-3-decanoyloxy-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate?
The InChIKey is ZXVDSDJACOQOQO-GIBSMHJUSA-N. The full InChI is InChI=1S/C60H116O17P2/c1-5-9-13-17-21-24-26-28-30-34-37-41-45-58(63)71-51-56(77-60(65)47-43-39-35-31-29-27-25-22-18-14-10-6-2)53-75-79(68,69)73-49-54(61)48-72-78(66,67)74-52-55(50-70-57(62)44-40-36-32-20-16-12-8-4)76-59(64)46-42-38-33-23-19-15-11-7-3/h54-56,61H,5-53H2,1-4H3,(H,66,67)(H,68,69)/t54-,55+,56+/m0/s1.
What are the key properties of [(2R)-3-[[(2S)-3-[[(2R)-3-decanoyloxy-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate?
[(2R)-3-[[(2S)-3-[[(2R)-3-decanoyloxy-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate has a molecular weight of 1171.52 g/mol, XLogP of 16.38, 61 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)-3-decanoyloxy-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate is sourced from PubChem (CID 156908986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).