[(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

C85H112O18 — CID 11468999

IUPAC[(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
SMILESCCCCCCCCCC(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(C)=O)[C@H](OC(=O)CCC)[C@H]1O
InChIInChI=1S/C85H112O18/c1-6-8-9-10-11-14-35-51-70(52-36-15-12-13-22-38-61(3)86)99-85-82(80(94-57-68-47-31-20-32-48-68)76(92-55-66-43-27-18-28-44-66)71(101-85)59-90-53-64-39-23-16-24-40-64)103-83-74(89)78(102-73(88)37-7-2)77(98-63(5)87)72(100-83)60-96-84-81(95-58-69-49-33-21-34-50-69)79(93-56-67-45-29-19-30-46-67)75(62(4)97-84)91-54-65-41-25-17-26-42-65/h16-21,23-34,39-50,62,70-72,74-85,89H,6-15,22,35-38,51-60H2,1-5H3/t62-,70?,71-,72-,74-,75+,76-,77-,78-,79+,80+,81+,82-,83+,84-,85-/m1/s1
InChIKeyIOGYEDLDIMCUIC-YWUMGNGTSA-N
MW1421.81 g/mol
LogP15.58
Rot. Bonds46

About [(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

[(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 (PubChem CID 11468999) has the molecular formula C85H112O18 and a molecular weight of 1421.81 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11468999
Molecular FormulaC85H112O18
Molecular Weight1421.81 g/mol
Exact Mass1420.78
IUPAC Name[(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
SMILESCCCCCCCCCC(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(C)=O)[C@H](OC(=O)CCC)[C@H]1O
InChIInChI=1S/C85H112O18/c1-6-8-9-10-11-14-35-51-70(52-36-15-12-13-22-38-61(3)86)99-85-82(80(94-57-68-47-31-20-32-48-68)76(92-55-66-43-27-18-28-44-66)71(101-85)59-90-53-64-39-23-16-24-40-64)103-83-74(89)78(102-73(88)37-7-2)77(98-63(5)87)72(100-83)60-96-84-81(95-58-69-49-33-21-34-50-69)79(93-56-67-45-29-19-30-46-67)75(62(4)97-84)91-54-65-41-25-17-26-42-65/h16-21,23-34,39-50,62,70-72,74-85,89H,6-15,22,35-38,51-60H2,1-5H3/t62-,70?,71-,72-,74-,75+,76-,77-,78-,79+,80+,81+,82-,83+,84-,85-/m1/s1
InChIKeyIOGYEDLDIMCUIC-YWUMGNGTSA-N
XLogP15.58
TPSA200.66 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds46
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001421.81
LogP ≤ 515.58
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)-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 with MolForge

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Launch Full Analysis

Related Compounds

[(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
[(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
[(2S,3R,4S,5R)-2-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 101066091
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 10908829
[(4S,5S)-4-[(2S,4S,5S)-3-[(2S,4R)-3,6-dimethyl-5-phenylmethoxy-4-[(2S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate
CID 173478054
[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3S,4R,5R,6R)-5-acetyloxy-2-methyl-3-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] 4-oxopentanoate
CID 25260839
[(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,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
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-1-phenylmethoxydecan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10952100

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCC(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(C)=O)[C@H](OC(=O)CCC)[C@H]1O.
What is the InChIKey of [(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?
The InChIKey is IOGYEDLDIMCUIC-YWUMGNGTSA-N. The full InChI is InChI=1S/C85H112O18/c1-6-8-9-10-11-14-35-51-70(52-36-15-12-13-22-38-61(3)86)99-85-82(80(94-57-68-47-31-20-32-48-68)76(92-55-66-43-27-18-28-44-66)71(101-85)59-90-53-64-39-23-16-24-40-64)103-83-74(89)78(102-73(88)37-7-2)77(98-63(5)87)72(100-83)60-96-84-81(95-58-69-49-33-21-34-50-69)79(93-56-67-45-29-19-30-46-67)75(62(4)97-84)91-54-65-41-25-17-26-42-65/h16-21,23-34,39-50,62,70-72,74-85,89H,6-15,22,35-38,51-60H2,1-5H3/t62-,70?,71-,72-,74-,75+,76-,77-,78-,79+,80+,81+,82-,83+,84-,85-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1421.81 g/mol, XLogP of 15.58, 46 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)-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 is sourced from PubChem (CID 11468999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).