[(2R)-1-[[(2S)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] undecanoate

C36H68O17P2 — CID 162639735

IUPAC[(2R)-1-[[(2S)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] undecanoate
SMILESCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC)OC(=O)CCC
InChIInChI=1S/C36H68O17P2/c1-5-9-11-13-15-16-18-20-23-36(41)53-32(27-47-34(39)22-19-17-14-12-10-6-2)29-51-55(44,45)49-25-30(37)24-48-54(42,43)50-28-31(26-46-33(38)8-4)52-35(40)21-7-3/h30-32,37H,5-29H2,1-4H3,(H,42,43)(H,44,45)/t30-,31+,32+/m0/s1
InChIKeyHTRADLPBJXJYII-DCMFLLSESA-N
MW834.87 g/mol
LogP7.02
Rot. Bonds37

About [(2R)-1-[[(2S)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] undecanoate

[(2R)-1-[[(2S)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] undecanoate (PubChem CID 162639735) has the molecular formula C36H68O17P2 and a molecular weight of 834.87 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] undecanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] undecanoate
PubChem CID162639735
Molecular FormulaC36H68O17P2
Molecular Weight834.87 g/mol
Exact Mass834.39
IUPAC Name[(2R)-1-[[(2S)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] undecanoate
SMILESCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC)OC(=O)CCC
InChIInChI=1S/C36H68O17P2/c1-5-9-11-13-15-16-18-20-23-36(41)53-32(27-47-34(39)22-19-17-14-12-10-6-2)29-51-55(44,45)49-25-30(37)24-48-54(42,43)50-28-31(26-46-33(38)8-4)52-35(40)21-7-3/h30-32,37H,5-29H2,1-4H3,(H,42,43)(H,44,45)/t30-,31+,32+/m0/s1
InChIKeyHTRADLPBJXJYII-DCMFLLSESA-N
XLogP7.02
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds37
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.87
LogP ≤ 57.02
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)-2-butanoyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] heptanoate
CID 175646722
[(2R)-1-butanoyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] heptanoate
CID 171362209
[(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-heptanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-propanoyloxypropan-2-yl] octadecanoate
CID 163183473
[(2R)-1-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentanoyloxy-3-propanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate
CID 163410135
[(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tetradecanoate
CID 163183426
[(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentanoyloxypropan-2-yl] octanoate
CID 172643873
[(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate
CID 131829247
[(2R)-2-henicosanoyloxy-3-[[(2S)-3-[[(2R)-2-henicosanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] henicosanoate
CID 156947282
[(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] pentacosanoate
CID 156927783
[(2R)-2-docosanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate
CID 156919205
[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate
CID 156914996
[(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-henicosanoyloxypropan-2-yl] tetracosanoate
CID 156925167

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] undecanoate?
The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] undecanoate (CID 162639735) is [(2R)-1-[[(2S)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] undecanoate.
What is the SMILES notation for [(2R)-1-[[(2S)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] undecanoate?
The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] undecanoate is CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC)OC(=O)CCC.
What is the InChIKey of [(2R)-1-[[(2S)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] undecanoate?
The InChIKey is HTRADLPBJXJYII-DCMFLLSESA-N. The full InChI is InChI=1S/C36H68O17P2/c1-5-9-11-13-15-16-18-20-23-36(41)53-32(27-47-34(39)22-19-17-14-12-10-6-2)29-51-55(44,45)49-25-30(37)24-48-54(42,43)50-28-31(26-46-33(38)8-4)52-35(40)21-7-3/h30-32,37H,5-29H2,1-4H3,(H,42,43)(H,44,45)/t30-,31+,32+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] undecanoate?
[(2R)-1-[[(2S)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] undecanoate has a molecular weight of 834.87 g/mol, XLogP of 7.02, 37 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-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] undecanoate is sourced from PubChem (CID 162639735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).