[(2R)-1-acetyloxy-3-[[(2S)-3-[[(2R)-2-acetyloxy-3-butanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate

C35H66O17P2 — CID 155295761

IUPAC[(2R)-1-acetyloxy-3-[[(2S)-3-[[(2R)-2-acetyloxy-3-butanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(C)=O)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCC)OC(C)=O
InChIInChI=1S/C35H66O17P2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-35(40)52-33(25-45-29(3)36)28-50-54(43,44)48-24-31(38)23-47-53(41,42)49-27-32(51-30(4)37)26-46-34(39)21-6-2/h31-33,38H,5-28H2,1-4H3,(H,41,42)(H,43,44)/t31-,32+,33+/m0/s1
InChIKeyNCYIAQPKVWBUNQ-WIHCDAFUSA-N
MW820.84 g/mol
LogP6.63
Rot. Bonds36

About [(2R)-1-acetyloxy-3-[[(2S)-3-[[(2R)-2-acetyloxy-3-butanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate

[(2R)-1-acetyloxy-3-[[(2S)-3-[[(2R)-2-acetyloxy-3-butanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate (PubChem CID 155295761) has the molecular formula C35H66O17P2 and a molecular weight of 820.84 g/mol. Its IUPAC name is [(2R)-1-acetyloxy-3-[[(2S)-3-[[(2R)-2-acetyloxy-3-butanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate.

Molecular Properties

Compound Name[(2R)-1-acetyloxy-3-[[(2S)-3-[[(2R)-2-acetyloxy-3-butanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate
PubChem CID155295761
Molecular FormulaC35H66O17P2
Molecular Weight820.84 g/mol
Exact Mass820.38
IUPAC Name[(2R)-1-acetyloxy-3-[[(2S)-3-[[(2R)-2-acetyloxy-3-butanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(C)=O)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCC)OC(C)=O
InChIInChI=1S/C35H66O17P2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-35(40)52-33(25-45-29(3)36)28-50-54(43,44)48-24-31(38)23-47-53(41,42)49-27-32(51-30(4)37)26-46-34(39)21-6-2/h31-33,38H,5-28H2,1-4H3,(H,41,42)(H,43,44)/t31-,32+,33+/m0/s1
InChIKeyNCYIAQPKVWBUNQ-WIHCDAFUSA-N
XLogP6.63
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.84
LogP ≤ 56.63
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-[[(2R)-3-[[(2R)-2-butanoyloxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] undecanoate
CID 25229556
[(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octadecanoate
CID 163201272
[(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
[(2R)-1-[[(2R)-3-[[(2R)-3-heptanoyloxy-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] octadecanoate
CID 166606255
[(2R)-3-[[(2S)-3-[[(2R)-3-decanoyloxy-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate
CID 156908986

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-acetyloxy-3-[[(2S)-3-[[(2R)-2-acetyloxy-3-butanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate?
The IUPAC name of [(2R)-1-acetyloxy-3-[[(2S)-3-[[(2R)-2-acetyloxy-3-butanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate (CID 155295761) is [(2R)-1-acetyloxy-3-[[(2S)-3-[[(2R)-2-acetyloxy-3-butanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate.
What is the SMILES notation for [(2R)-1-acetyloxy-3-[[(2S)-3-[[(2R)-2-acetyloxy-3-butanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate?
The canonical SMILES for [(2R)-1-acetyloxy-3-[[(2S)-3-[[(2R)-2-acetyloxy-3-butanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(C)=O)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCC)OC(C)=O.
What is the InChIKey of [(2R)-1-acetyloxy-3-[[(2S)-3-[[(2R)-2-acetyloxy-3-butanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate?
The InChIKey is NCYIAQPKVWBUNQ-WIHCDAFUSA-N. The full InChI is InChI=1S/C35H66O17P2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-35(40)52-33(25-45-29(3)36)28-50-54(43,44)48-24-31(38)23-47-53(41,42)49-27-32(51-30(4)37)26-46-34(39)21-6-2/h31-33,38H,5-28H2,1-4H3,(H,41,42)(H,43,44)/t31-,32+,33+/m0/s1.
What are the key properties of [(2R)-1-acetyloxy-3-[[(2S)-3-[[(2R)-2-acetyloxy-3-butanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate?
[(2R)-1-acetyloxy-3-[[(2S)-3-[[(2R)-2-acetyloxy-3-butanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate has a molecular weight of 820.84 g/mol, XLogP of 6.63, 36 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-acetyloxy-3-[[(2S)-3-[[(2R)-2-acetyloxy-3-butanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate is sourced from PubChem (CID 155295761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).