[(2R,3R,4R,5R,6S)-4-butanoyloxy-5-hydroxy-2-[[(2R,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-6-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] butanoate

C87H116O18 — CID 46217351

IUPAC[(2R,3R,4R,5R,6S)-4-butanoyloxy-5-hydroxy-2-[[(2R,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-6-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] butanoate
SMILESCCCCCCCCC[C@H](CCCCCCCC(C)=O)O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1O
InChIInChI=1S/C87H116O18/c1-6-9-10-11-12-15-36-53-71(54-37-16-13-14-23-40-63(4)88)100-87-84(82(96-59-69-49-32-21-33-50-69)78(94-57-67-45-28-19-29-46-67)72(102-87)61-92-55-65-41-24-17-25-42-65)105-85-76(91)80(104-75(90)39-8-3)79(103-74(89)38-7-2)73(101-85)62-98-86-83(97-60-70-51-34-22-35-52-70)81(95-58-68-47-30-20-31-48-68)77(64(5)99-86)93-56-66-43-26-18-27-44-66/h17-22,24-35,41-52,64,71-73,76-87,91H,6-16,23,36-40,53-62H2,1-5H3/t64-,71-,72-,73-,76-,77+,78-,79-,80-,81+,82+,83+,84-,85+,86-,87-/m1/s1
InChIKeyKMIZBEYLRSXCCZ-NNGMLBDSSA-N
MW1449.87 g/mol
LogP16.36
Rot. Bonds48

About [(2R,3R,4R,5R,6S)-4-butanoyloxy-5-hydroxy-2-[[(2R,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-6-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] butanoate

[(2R,3R,4R,5R,6S)-4-butanoyloxy-5-hydroxy-2-[[(2R,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-6-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] butanoate (PubChem CID 46217351) has the molecular formula C87H116O18 and a molecular weight of 1449.87 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-4-butanoyloxy-5-hydroxy-2-[[(2R,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-6-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] butanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-4-butanoyloxy-5-hydroxy-2-[[(2R,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-6-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] butanoate
PubChem CID46217351
Molecular FormulaC87H116O18
Molecular Weight1449.87 g/mol
Exact Mass1448.82
IUPAC Name[(2R,3R,4R,5R,6S)-4-butanoyloxy-5-hydroxy-2-[[(2R,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-6-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] butanoate
SMILESCCCCCCCCC[C@H](CCCCCCCC(C)=O)O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1O
InChIInChI=1S/C87H116O18/c1-6-9-10-11-12-15-36-53-71(54-37-16-13-14-23-40-63(4)88)100-87-84(82(96-59-69-49-32-21-33-50-69)78(94-57-67-45-28-19-29-46-67)72(102-87)61-92-55-65-41-24-17-25-42-65)105-85-76(91)80(104-75(90)39-8-3)79(103-74(89)38-7-2)73(101-85)62-98-86-83(97-60-70-51-34-22-35-52-70)81(95-58-68-47-30-20-31-48-68)77(64(5)99-86)93-56-66-43-26-18-27-44-66/h17-22,24-35,41-52,64,71-73,76-87,91H,6-16,23,36-40,53-62H2,1-5H3/t64-,71-,72-,73-,76-,77+,78-,79-,80-,81+,82+,83+,84-,85+,86-,87-/m1/s1
InChIKeyKMIZBEYLRSXCCZ-NNGMLBDSSA-N
XLogP16.36
TPSA200.66 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds48
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001449.87
LogP ≤ 516.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R,6S)-4-butanoyloxy-5-hydroxy-2-[[(2R,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-6-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] butanoate with MolForge

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Related Compounds

[(2R,3R,4R,5R,6S)-3-acetyloxy-5-hydroxy-2-[[(2R,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-6-[(2R,3R,4S,5R,6R)-2-(2-oxononadecan-10-yloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl] butanoate
CID 11468999
[(2S,3R,4S,5R,6R)-4,5-di(butanoyloxy)-6-[[(2R,3S,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] 2-(azidomethyl)benzoate
CID 46217350
[(2S,3R,4S,5R,6R)-5-acetyloxy-2-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] butanoate
CID 15922919
[5-butoxy-2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-4-yl] butanoate
CID 75071970
[(3S,4R)-2-methyl-6-[[(2R,3R)-6-[(3S,4S)-6-octoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate
CID 58676505
[(1S,3R,4S)-3-[(2R,4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl] hexadecanoate
CID 91595805
(2S,3R,4S,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-ol
CID 11182376
[(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-6-(hexadecanoyloxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate
CID 71819470
(2S,4S,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-6-[[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 146032483
methyl 9-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate
CID 87909107
[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-[(2R,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-pentatriacontan-18-yloxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 44604637
methyl 6-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexanoate
CID 25132893

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-4-butanoyloxy-5-hydroxy-2-[[(2R,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-6-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] butanoate?
The IUPAC name of [(2R,3R,4R,5R,6S)-4-butanoyloxy-5-hydroxy-2-[[(2R,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-6-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] butanoate (CID 46217351) is [(2R,3R,4R,5R,6S)-4-butanoyloxy-5-hydroxy-2-[[(2R,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-6-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] butanoate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-4-butanoyloxy-5-hydroxy-2-[[(2R,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-6-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] butanoate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-4-butanoyloxy-5-hydroxy-2-[[(2R,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-6-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] butanoate is CCCCCCCCC[C@H](CCCCCCCC(C)=O)O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-4-butanoyloxy-5-hydroxy-2-[[(2R,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-6-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] butanoate?
The InChIKey is KMIZBEYLRSXCCZ-NNGMLBDSSA-N. The full InChI is InChI=1S/C87H116O18/c1-6-9-10-11-12-15-36-53-71(54-37-16-13-14-23-40-63(4)88)100-87-84(82(96-59-69-49-32-21-33-50-69)78(94-57-67-45-28-19-29-46-67)72(102-87)61-92-55-65-41-24-17-25-42-65)105-85-76(91)80(104-75(90)39-8-3)79(103-74(89)38-7-2)73(101-85)62-98-86-83(97-60-70-51-34-22-35-52-70)81(95-58-68-47-30-20-31-48-68)77(64(5)99-86)93-56-66-43-26-18-27-44-66/h17-22,24-35,41-52,64,71-73,76-87,91H,6-16,23,36-40,53-62H2,1-5H3/t64-,71-,72-,73-,76-,77+,78-,79-,80-,81+,82+,83+,84-,85+,86-,87-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-4-butanoyloxy-5-hydroxy-2-[[(2R,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-6-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] butanoate?
[(2R,3R,4R,5R,6S)-4-butanoyloxy-5-hydroxy-2-[[(2R,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-6-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] butanoate has a molecular weight of 1449.87 g/mol, XLogP of 16.36, 48 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-4-butanoyloxy-5-hydroxy-2-[[(2R,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-6-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] butanoate is sourced from PubChem (CID 46217351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).