[(2R)-1-acetyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] undecanoate

C31H58O17P2 — CID 25229556

IUPAC[(2R)-1-acetyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] undecanoate
SMILESCCCCCCCCCCC(=O)O[C@H](COC(C)=O)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCC)OC(=O)CCC
InChIInChI=1S/C31H58O17P2/c1-5-8-10-11-12-13-14-15-18-31(36)48-27(21-41-25(4)32)23-45-49(37,38)43-19-26(33)20-44-50(39,40)46-24-28(47-30(35)16-7-3)22-42-29(34)17-9-6-2/h26-28,33H,5-24H2,1-4H3,(H,37,38)(H,39,40)/t26-,27-,28-/m1/s1
InChIKeyGFPZVASEWWRUSQ-JCYYIGJDSA-N
MW764.74 g/mol
LogP5.07
Rot. Bonds32

About [(2R)-1-acetyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] undecanoate

[(2R)-1-acetyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] undecanoate (PubChem CID 25229556) has the molecular formula C31H58O17P2 and a molecular weight of 764.74 g/mol. Its IUPAC name is [(2R)-1-acetyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] undecanoate.

Molecular Properties

Compound Name[(2R)-1-acetyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] undecanoate
PubChem CID25229556
Molecular FormulaC31H58O17P2
Molecular Weight764.74 g/mol
Exact Mass764.31
IUPAC Name[(2R)-1-acetyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] undecanoate
SMILESCCCCCCCCCCC(=O)O[C@H](COC(C)=O)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCC)OC(=O)CCC
InChIInChI=1S/C31H58O17P2/c1-5-8-10-11-12-13-14-15-18-31(36)48-27(21-41-25(4)32)23-45-49(37,38)43-19-26(33)20-44-50(39,40)46-24-28(47-30(35)16-7-3)22-42-29(34)17-9-6-2/h26-28,33H,5-24H2,1-4H3,(H,37,38)(H,39,40)/t26-,27-,28-/m1/s1
InChIKeyGFPZVASEWWRUSQ-JCYYIGJDSA-N
XLogP5.07
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.74
LogP ≤ 55.07
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-acetyloxy-3-[[(2S)-3-[[(2R)-2-acetyloxy-3-butanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 155295761
[(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)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tetradecanoate
CID 163183426
[(2R)-2-hexanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate
CID 155295744
[(2R)-2-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-octanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] dodecanoate
CID 163183405
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-undecanoyloxypropyl] octadecanoate
CID 172643869
[(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octadecanoate
CID 163201272
[(2R)-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 156935163
[(2R)-3-[[(2S)-3-[[(2R)-2,3-di(decanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate
CID 156908425
[(2R)-1-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] pentacosanoate
CID 156959736
[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(decanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-docosanoyloxypropan-2-yl] pentacosanoate
CID 156908727
[(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate
CID 156926857

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-acetyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] undecanoate?
The IUPAC name of [(2R)-1-acetyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] undecanoate (CID 25229556) is [(2R)-1-acetyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] undecanoate.
What is the SMILES notation for [(2R)-1-acetyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] undecanoate?
The canonical SMILES for [(2R)-1-acetyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] undecanoate is CCCCCCCCCCC(=O)O[C@H](COC(C)=O)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCC)OC(=O)CCC.
What is the InChIKey of [(2R)-1-acetyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] undecanoate?
The InChIKey is GFPZVASEWWRUSQ-JCYYIGJDSA-N. The full InChI is InChI=1S/C31H58O17P2/c1-5-8-10-11-12-13-14-15-18-31(36)48-27(21-41-25(4)32)23-45-49(37,38)43-19-26(33)20-44-50(39,40)46-24-28(47-30(35)16-7-3)22-42-29(34)17-9-6-2/h26-28,33H,5-24H2,1-4H3,(H,37,38)(H,39,40)/t26-,27-,28-/m1/s1.
What are the key properties of [(2R)-1-acetyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] undecanoate?
[(2R)-1-acetyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] undecanoate has a molecular weight of 764.74 g/mol, XLogP of 5.07, 32 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-acetyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] undecanoate is sourced from PubChem (CID 25229556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).