methyl 2-[(4R,5R)-2-[(1S,2S,3S)-2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methyl-2-oxobutyl)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate

C40H59NO10Si — CID 58400116

IUPACmethyl 2-[(4R,5R)-2-[(1S,2S,3S)-2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methyl-2-oxobutyl)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate
SMILESCOC(=O)CO[C@@H]1C(NC(=O)C(C)C)C(O[C@H]2CCC[C@@H](CC(=O)C(C)C)[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(CO)[C@@H]1O
InChIInChI=1S/C40H59NO10Si/c1-25(2)30(43)22-27-16-15-21-31(36(27)51-52(40(5,6)7,28-17-11-9-12-18-28)29-19-13-10-14-20-29)49-39-34(41-38(46)26(3)4)37(48-24-33(44)47-8)35(45)32(23-42)50-39/h9-14,17-20,25-27,31-32,34-37,39,42,45H,15-16,21-24H2,1-8H3,(H,41,46)/t27-,31-,32?,34?,35-,36-,37+,39?/m0/s1
InChIKeyHXYIXFUFZOMDPW-GSMWZFPFSA-N
MW742.00 g/mol
LogP3.51
Rot. Bonds15

About methyl 2-[(4R,5R)-2-[(1S,2S,3S)-2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methyl-2-oxobutyl)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate

methyl 2-[(4R,5R)-2-[(1S,2S,3S)-2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methyl-2-oxobutyl)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate (PubChem CID 58400116) has the molecular formula C40H59NO10Si and a molecular weight of 742.00 g/mol. Its IUPAC name is methyl 2-[(4R,5R)-2-[(1S,2S,3S)-2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methyl-2-oxobutyl)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[(4R,5R)-2-[(1S,2S,3S)-2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methyl-2-oxobutyl)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate
PubChem CID58400116
Molecular FormulaC40H59NO10Si
Molecular Weight742.00 g/mol
Exact Mass741.39
IUPAC Namemethyl 2-[(4R,5R)-2-[(1S,2S,3S)-2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methyl-2-oxobutyl)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate
SMILESCOC(=O)CO[C@@H]1C(NC(=O)C(C)C)C(O[C@H]2CCC[C@@H](CC(=O)C(C)C)[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(CO)[C@@H]1O
InChIInChI=1S/C40H59NO10Si/c1-25(2)30(43)22-27-16-15-21-31(36(27)51-52(40(5,6)7,28-17-11-9-12-18-28)29-19-13-10-14-20-29)49-39-34(41-38(46)26(3)4)37(48-24-33(44)47-8)35(45)32(23-42)50-39/h9-14,17-20,25-27,31-32,34-37,39,42,45H,15-16,21-24H2,1-8H3,(H,41,46)/t27-,31-,32?,34?,35-,36-,37+,39?/m0/s1
InChIKeyHXYIXFUFZOMDPW-GSMWZFPFSA-N
XLogP3.51
TPSA149.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.00
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[(4R,5R)-2-[(1S,2S,3S)-2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methyl-2-oxobutyl)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate with MolForge

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Related Compounds

(2R)-2-[(1R,2S,4S,5S)-2-[(2R,3S,4R,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxy-3-phenylpropanoic acid
CID 90664131
methyl (3-((2R,3R,4R,5S,6R)-6-(((tert-butyldiphenylsilyl)oxy)methyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)propanoyl)-L-phenylalaninate
CID 164889186
(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-2-[[(1S)-1-carboxy-2-phenylethoxy]methyl]-3-hydroxy-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 44564541
methyl (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate
CID 10650815
[(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydroxy-5-[[(3S)-9-phenyl-3-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate
CID 53642845
[(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-9-phenyl-3-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate
CID 53642846
[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydroxy-5-[[(3S)-9-phenyl-3-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate
CID 53642847
[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-9-phenyl-3-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate
CID 53642848
[(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-(10-phenyldecanoyloxy)tetradecanoyl]amino]oxan-4-yl] 10-phenyldecanoate
CID 53720251
[(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-(9-phenylnonanoyloxy)tetradecanoyl]amino]oxan-4-yl] 9-phenylnonanoate
CID 53722891
[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydroxy-5-[[(3S)-3-(9-phenylnonanoyloxy)tetradecanoyl]amino]oxan-4-yl] 9-phenylnonanoate
CID 53722892
[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-[[(3R)-3-(9-phenylnonanoyloxy)tetradecanoyl]amino]oxan-4-yl] 9-phenylnonanoate
CID 53915040

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R,5R)-2-[(1S,2S,3S)-2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methyl-2-oxobutyl)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate?
The IUPAC name of methyl 2-[(4R,5R)-2-[(1S,2S,3S)-2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methyl-2-oxobutyl)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate (CID 58400116) is methyl 2-[(4R,5R)-2-[(1S,2S,3S)-2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methyl-2-oxobutyl)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate.
What is the SMILES notation for methyl 2-[(4R,5R)-2-[(1S,2S,3S)-2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methyl-2-oxobutyl)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate?
The canonical SMILES for methyl 2-[(4R,5R)-2-[(1S,2S,3S)-2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methyl-2-oxobutyl)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate is COC(=O)CO[C@@H]1C(NC(=O)C(C)C)C(O[C@H]2CCC[C@@H](CC(=O)C(C)C)[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(CO)[C@@H]1O.
What is the InChIKey of methyl 2-[(4R,5R)-2-[(1S,2S,3S)-2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methyl-2-oxobutyl)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate?
The InChIKey is HXYIXFUFZOMDPW-GSMWZFPFSA-N. The full InChI is InChI=1S/C40H59NO10Si/c1-25(2)30(43)22-27-16-15-21-31(36(27)51-52(40(5,6)7,28-17-11-9-12-18-28)29-19-13-10-14-20-29)49-39-34(41-38(46)26(3)4)37(48-24-33(44)47-8)35(45)32(23-42)50-39/h9-14,17-20,25-27,31-32,34-37,39,42,45H,15-16,21-24H2,1-8H3,(H,41,46)/t27-,31-,32?,34?,35-,36-,37+,39?/m0/s1.
What are the key properties of methyl 2-[(4R,5R)-2-[(1S,2S,3S)-2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methyl-2-oxobutyl)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate?
methyl 2-[(4R,5R)-2-[(1S,2S,3S)-2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methyl-2-oxobutyl)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate has a molecular weight of 742.00 g/mol, XLogP of 3.51, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R,5R)-2-[(1S,2S,3S)-2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methyl-2-oxobutyl)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate is sourced from PubChem (CID 58400116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).