N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]butanamide

C83H99NO16Si — CID 12041682

IUPACN-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]butanamide
SMILESCCCC(=O)N[C@H]1[C@H](OC2[C@@H](OCc3ccccc3)[C@H](O[C@H]3[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCC[Si](C)(C)C)O[C@@H]3COCc3ccccc3)O[C@H](COCc3ccccc3)[C@@H]2OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C83H99NO16Si/c1-5-30-71(85)84-72-76(92-53-64-39-22-10-23-40-64)73(86)68(57-87-49-60-31-14-6-15-32-60)96-81(72)100-78-74(91-52-63-37-20-9-21-38-63)69(58-88-50-61-33-16-7-17-34-61)98-83(80(78)95-56-67-45-28-13-29-46-67)99-75-70(59-89-51-62-35-18-8-19-36-62)97-82(90-47-48-101(2,3)4)79(94-55-66-43-26-12-27-44-66)77(75)93-54-65-41-24-11-25-42-65/h6-29,31-46,68-70,72-83,86H,5,30,47-59H2,1-4H3,(H,84,85)/t68-,69-,70-,72-,73-,74+,75-,76-,77+,78?,79-,80-,81+,82-,83+/m1/s1
InChIKeyNYRXNAUTGQYUIV-KRNDZRPJSA-N
MW1394.78 g/mol
LogP13.51
Rot. Bonds38

About N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]butanamide

N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]butanamide (PubChem CID 12041682) has the molecular formula C83H99NO16Si and a molecular weight of 1394.78 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]butanamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]butanamide
PubChem CID12041682
Molecular FormulaC83H99NO16Si
Molecular Weight1394.78 g/mol
Exact Mass1393.67
IUPAC NameN-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]butanamide
SMILESCCCC(=O)N[C@H]1[C@H](OC2[C@@H](OCc3ccccc3)[C@H](O[C@H]3[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCC[Si](C)(C)C)O[C@@H]3COCc3ccccc3)O[C@H](COCc3ccccc3)[C@@H]2OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C83H99NO16Si/c1-5-30-71(85)84-72-76(92-53-64-39-22-10-23-40-64)73(86)68(57-87-49-60-31-14-6-15-32-60)96-81(72)100-78-74(91-52-63-37-20-9-21-38-63)69(58-88-50-61-33-16-7-17-34-61)98-83(80(78)95-56-67-45-28-13-29-46-67)99-75-70(59-89-51-62-35-18-8-19-36-62)97-82(90-47-48-101(2,3)4)79(94-55-66-43-26-12-27-44-66)77(75)93-54-65-41-24-11-25-42-65/h6-29,31-46,68-70,72-83,86H,5,30,47-59H2,1-4H3,(H,84,85)/t68-,69-,70-,72-,73-,74+,75-,76-,77+,78?,79-,80-,81+,82-,83+/m1/s1
InChIKeyNYRXNAUTGQYUIV-KRNDZRPJSA-N
XLogP13.51
TPSA178.55 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds38
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001394.78
LogP ≤ 513.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]butanamide with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl] acetate
CID 11798000
(2R,3S,4S,5R,6S)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-ol
CID 10557933
(3R,6R)-6-[(2R,5R)-5-(3-methylbut-2-enoxy)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 153065809
[(2R,3S,4R,5R)-5-(butanoylamino)-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl 2-(1-adamantyl)acetate
CID 155753147
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
benzyl N-[3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]carbamate
CID 11378127
N-[(2S,3R,4R,5S,6R)-5-hydroxy-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 11200838
(1S,2S,3R,4S,5R,6S)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexan-1-ol
CID 101187763
N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 122699309
N-[3-[(2R,3R,4R,5S,6S)-3-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide
CID 11815187
N-[3-[(2R,5R,6S)-5-[(2S,4R,5S)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide
CID 88581613
[4-[3-acetamido-5-[4-[3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[5-acetamido-6-[3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl acetate
CID 177416555

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]butanamide?
The IUPAC name of N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]butanamide (CID 12041682) is N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]butanamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]butanamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]butanamide is CCCC(=O)N[C@H]1[C@H](OC2[C@@H](OCc3ccccc3)[C@H](O[C@H]3[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCC[Si](C)(C)C)O[C@@H]3COCc3ccccc3)O[C@H](COCc3ccccc3)[C@@H]2OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1.
What is the InChIKey of N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]butanamide?
The InChIKey is NYRXNAUTGQYUIV-KRNDZRPJSA-N. The full InChI is InChI=1S/C83H99NO16Si/c1-5-30-71(85)84-72-76(92-53-64-39-22-10-23-40-64)73(86)68(57-87-49-60-31-14-6-15-32-60)96-81(72)100-78-74(91-52-63-37-20-9-21-38-63)69(58-88-50-61-33-16-7-17-34-61)98-83(80(78)95-56-67-45-28-13-29-46-67)99-75-70(59-89-51-62-35-18-8-19-36-62)97-82(90-47-48-101(2,3)4)79(94-55-66-43-26-12-27-44-66)77(75)93-54-65-41-24-11-25-42-65/h6-29,31-46,68-70,72-83,86H,5,30,47-59H2,1-4H3,(H,84,85)/t68-,69-,70-,72-,73-,74+,75-,76-,77+,78?,79-,80-,81+,82-,83+/m1/s1.
What are the key properties of N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]butanamide?
N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]butanamide has a molecular weight of 1394.78 g/mol, XLogP of 13.51, 38 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]butanamide is sourced from PubChem (CID 12041682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).