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

C51H98O17P2 — CID 131824073

IUPAC[(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] tridecanoate
SMILESCCCCCCCCCCCCC(=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/C51H98O17P2/c1-5-9-13-17-20-22-23-26-30-34-38-51(56)68-47(42-62-49(54)36-32-28-25-21-18-14-10-6-2)44-66-70(59,60)64-40-45(52)39-63-69(57,58)65-43-46(41-61-48(53)35-31-27-16-12-8-4)67-50(55)37-33-29-24-19-15-11-7-3/h45-47,52H,5-44H2,1-4H3,(H,57,58)(H,59,60)/t45-,46+,47+/m0/s1
InChIKeyTUTDAQBKAVCFLB-WEDPTRSYSA-N
MW1045.28 g/mol
LogP12.87
Rot. Bonds52

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

[(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] tridecanoate (PubChem CID 131824073) has the molecular formula C51H98O17P2 and a molecular weight of 1045.28 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] tridecanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] tridecanoate
PubChem CID131824073
Molecular FormulaC51H98O17P2
Molecular Weight1045.28 g/mol
Exact Mass1044.63
IUPAC Name[(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] tridecanoate
SMILESCCCCCCCCCCCCC(=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/C51H98O17P2/c1-5-9-13-17-20-22-23-26-30-34-38-51(56)68-47(42-62-49(54)36-32-28-25-21-18-14-10-6-2)44-66-70(59,60)64-40-45(52)39-63-69(57,58)65-43-46(41-61-48(53)35-31-27-16-12-8-4)67-50(55)37-33-29-24-19-15-11-7-3/h45-47,52H,5-44H2,1-4H3,(H,57,58)(H,59,60)/t45-,46+,47+/m0/s1
InChIKeyTUTDAQBKAVCFLB-WEDPTRSYSA-N
XLogP12.87
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds52
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.28
LogP ≤ 512.87
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] tridecanoate?
The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] tridecanoate (CID 131824073) is [(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] tridecanoate.
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] tridecanoate?
The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] tridecanoate is CCCCCCCCCCCCC(=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] tridecanoate?
The InChIKey is TUTDAQBKAVCFLB-WEDPTRSYSA-N. The full InChI is InChI=1S/C51H98O17P2/c1-5-9-13-17-20-22-23-26-30-34-38-51(56)68-47(42-62-49(54)36-32-28-25-21-18-14-10-6-2)44-66-70(59,60)64-40-45(52)39-63-69(57,58)65-43-46(41-61-48(53)35-31-27-16-12-8-4)67-50(55)37-33-29-24-19-15-11-7-3/h45-47,52H,5-44H2,1-4H3,(H,57,58)(H,59,60)/t45-,46+,47+/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] tridecanoate?
[(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] tridecanoate has a molecular weight of 1045.28 g/mol, XLogP of 12.87, 52 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] tridecanoate is sourced from PubChem (CID 131824073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).