[(2R)-2-decanoyloxy-3-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] tridecanoate

C55H106O17P2 — CID 171936216

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

About [(2R)-2-decanoyloxy-3-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] tridecanoate

[(2R)-2-decanoyloxy-3-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] tridecanoate (PubChem CID 171936216) has the molecular formula C55H106O17P2 and a molecular weight of 1101.38 g/mol. Its IUPAC name is [(2R)-2-decanoyloxy-3-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] tridecanoate.

Molecular Properties

Compound Name[(2R)-2-decanoyloxy-3-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] tridecanoate
PubChem CID171936216
Molecular FormulaC55H106O17P2
Molecular Weight1101.38 g/mol
Exact Mass1100.69
IUPAC Name[(2R)-2-decanoyloxy-3-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCC
InChIInChI=1S/C55H106O17P2/c1-5-9-13-17-21-24-26-29-32-36-40-53(58)66-45-50(71-54(59)41-37-33-27-20-16-12-8-4)47-69-73(61,62)67-43-49(56)44-68-74(63,64)70-48-51(46-65-52(57)39-35-31-28-23-19-15-11-7-3)72-55(60)42-38-34-30-25-22-18-14-10-6-2/h49-51,56H,5-48H2,1-4H3,(H,61,62)(H,63,64)/t49-,50+,51+/m0/s1
InChIKeyYJFGTQXIZHKAEF-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)-2-decanoyloxy-3-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] tridecanoate?
The IUPAC name of [(2R)-2-decanoyloxy-3-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] tridecanoate (CID 171936216) is [(2R)-2-decanoyloxy-3-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] tridecanoate.
What is the SMILES notation for [(2R)-2-decanoyloxy-3-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] tridecanoate?
The canonical SMILES for [(2R)-2-decanoyloxy-3-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] tridecanoate is CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCC.
What is the InChIKey of [(2R)-2-decanoyloxy-3-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] tridecanoate?
The InChIKey is YJFGTQXIZHKAEF-FRAWRBJYSA-N. The full InChI is InChI=1S/C55H106O17P2/c1-5-9-13-17-21-24-26-29-32-36-40-53(58)66-45-50(71-54(59)41-37-33-27-20-16-12-8-4)47-69-73(61,62)67-43-49(56)44-68-74(63,64)70-48-51(46-65-52(57)39-35-31-28-23-19-15-11-7-3)72-55(60)42-38-34-30-25-22-18-14-10-6-2/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)-2-decanoyloxy-3-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] tridecanoate?
[(2R)-2-decanoyloxy-3-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] tridecanoate 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)-2-decanoyloxy-3-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] tridecanoate is sourced from PubChem (CID 171936216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).