benzyl (2R,3R,4S,5S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypiperidine-1-carboxylate

C57H53NO16 — CID 54533313

IUPACbenzyl (2R,3R,4S,5S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypiperidine-1-carboxylate
SMILESCC(=O)O[C@H]1CN(C(=O)OCc2ccccc2)[C@H](COCc2ccccc2)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C57H53NO16/c1-37(59)69-45-32-58(57(65)68-34-39-22-10-3-11-23-39)44(35-66-33-38-20-8-2-9-21-38)47(60)48(45)74-56-51(73-55(64)43-30-18-7-19-31-43)50(72-54(63)42-28-16-6-17-29-42)49(71-53(62)41-26-14-5-15-27-41)46(70-56)36-67-52(61)40-24-12-4-13-25-40/h2-31,44-51,56,60H,32-36H2,1H3/t44-,45+,46-,47-,48-,49+,50+,51-,56+/m1/s1
InChIKeyYYAZXPWEOOCYDJ-SMSUOTDTSA-N
MW1008.04 g/mol
LogP7.16
Rot. Bonds18

About benzyl (2R,3R,4S,5S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypiperidine-1-carboxylate

benzyl (2R,3R,4S,5S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypiperidine-1-carboxylate (PubChem CID 54533313) has the molecular formula C57H53NO16 and a molecular weight of 1008.04 g/mol. Its IUPAC name is benzyl (2R,3R,4S,5S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R,4S,5S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypiperidine-1-carboxylate
PubChem CID54533313
Molecular FormulaC57H53NO16
Molecular Weight1008.04 g/mol
Exact Mass1007.34
IUPAC Namebenzyl (2R,3R,4S,5S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypiperidine-1-carboxylate
SMILESCC(=O)O[C@H]1CN(C(=O)OCc2ccccc2)[C@H](COCc2ccccc2)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C57H53NO16/c1-37(59)69-45-32-58(57(65)68-34-39-22-10-3-11-23-39)44(35-66-33-38-20-8-2-9-21-38)47(60)48(45)74-56-51(73-55(64)43-30-18-7-19-31-43)50(72-54(63)42-28-16-6-17-29-42)49(71-53(62)41-26-14-5-15-27-41)46(70-56)36-67-52(61)40-24-12-4-13-25-40/h2-31,44-51,56,60H,32-36H2,1H3/t44-,45+,46-,47-,48-,49+,50+,51-,56+/m1/s1
InChIKeyYYAZXPWEOOCYDJ-SMSUOTDTSA-N
XLogP7.16
TPSA208.96 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.04
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl (2R,3R,4S,5S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypiperidine-1-carboxylate with MolForge

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Related Compounds

benzyl (2R,3R,4S,5S)-5-acetyloxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 102021266
benzyl (2R,3R,4R,5S)-5-acetyloxy-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 102021268
[(3R,4S,6R)-3,5-dibenzoyloxy-4-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,4S,5R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 140517971
[4,5-dibenzoyloxy-6-methyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 21020160
[(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 101147265
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 11490912
[(2R,3R,4S,5S,6R)-5-acetyloxy-3,4-dibenzoyloxy-6-[(2S,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-methoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-2-yl]methyl benzoate
CID 101264141
[(2R,3S,4S,5S,6R)-3,5-dibenzoyloxy-4-hydroxy-6-[(2S,3S,4S,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 90897429
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101078946

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R,4S,5S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypiperidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R,4S,5S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypiperidine-1-carboxylate (CID 54533313) is benzyl (2R,3R,4S,5S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R,4S,5S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R,4S,5S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypiperidine-1-carboxylate is CC(=O)O[C@H]1CN(C(=O)OCc2ccccc2)[C@H](COCc2ccccc2)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of benzyl (2R,3R,4S,5S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypiperidine-1-carboxylate?
The InChIKey is YYAZXPWEOOCYDJ-SMSUOTDTSA-N. The full InChI is InChI=1S/C57H53NO16/c1-37(59)69-45-32-58(57(65)68-34-39-22-10-3-11-23-39)44(35-66-33-38-20-8-2-9-21-38)47(60)48(45)74-56-51(73-55(64)43-30-18-7-19-31-43)50(72-54(63)42-28-16-6-17-29-42)49(71-53(62)41-26-14-5-15-27-41)46(70-56)36-67-52(61)40-24-12-4-13-25-40/h2-31,44-51,56,60H,32-36H2,1H3/t44-,45+,46-,47-,48-,49+,50+,51-,56+/m1/s1.
What are the key properties of benzyl (2R,3R,4S,5S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypiperidine-1-carboxylate?
benzyl (2R,3R,4S,5S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypiperidine-1-carboxylate has a molecular weight of 1008.04 g/mol, XLogP of 7.16, 18 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R,4S,5S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 54533313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).