tert-butyl 3-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4S,6S)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamoyl]-3-hydroxyazetidine-1-carboxylate

C94H151N9O24Si5 — CID 59859698

IUPACtert-butyl 3-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4S,6S)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamoyl]-3-hydroxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(C(=O)N[C@@H]2C[C@H](NC(=O)OCc3ccccc3)[C@@H](O[C@H]3O[C@H](CN=[N+]=[N-])C[C@H](O[Si](C)(C)C(C)(C)C)C3NC(=O)OCc3ccccc3)[C@H](O[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[C@H]4O[C@@H](CNC(=O)OCc5ccccc5)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4NC(=O)OCc4ccccc4)[C@H]3O[Si](C)(C)C(C)(C)C)[C@H]2O)C1
InChIInChI=1S/C94H151N9O24Si5/c1-88(2,3)123-87(110)103-58-94(111,59-103)82(105)98-65-50-66(99-84(107)113-54-61-43-35-30-36-44-61)73(120-79-70(100-85(108)114-55-62-45-37-31-38-46-62)67(49-64(117-79)51-97-102-95)124-129(21,22)90(7,8)9)77(72(65)104)122-81-78(127-132(27,28)93(16,17)18)74(69(119-81)57-116-128(19,20)89(4,5)6)121-80-71(101-86(109)115-56-63-47-39-32-40-48-63)76(126-131(25,26)92(13,14)15)75(125-130(23,24)91(10,11)12)68(118-80)52-96-83(106)112-53-60-41-33-29-34-42-60/h29-48,64-81,104,111H,49-59H2,1-28H3,(H,96,106)(H,98,105)(H,99,107)(H,100,108)(H,101,109)/t64-,65+,66-,67-,68-,69+,70?,71+,72-,73+,74+,75+,76+,77+,78+,79+,80+,81-/m0/s1
InChIKeyZYPSMLFRKBUGRN-SRTBWTTFSA-N
MW1931.71 g/mol
LogP16.64
Rot. Bonds34

About tert-butyl 3-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4S,6S)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamoyl]-3-hydroxyazetidine-1-carboxylate

tert-butyl 3-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4S,6S)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamoyl]-3-hydroxyazetidine-1-carboxylate (PubChem CID 59859698) has the molecular formula C94H151N9O24Si5 and a molecular weight of 1931.71 g/mol. Its IUPAC name is tert-butyl 3-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4S,6S)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamoyl]-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4S,6S)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamoyl]-3-hydroxyazetidine-1-carboxylate
PubChem CID59859698
Molecular FormulaC94H151N9O24Si5
Molecular Weight1931.71 g/mol
Exact Mass1929.97
IUPAC Nametert-butyl 3-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4S,6S)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamoyl]-3-hydroxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(C(=O)N[C@@H]2C[C@H](NC(=O)OCc3ccccc3)[C@@H](O[C@H]3O[C@H](CN=[N+]=[N-])C[C@H](O[Si](C)(C)C(C)(C)C)C3NC(=O)OCc3ccccc3)[C@H](O[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[C@H]4O[C@@H](CNC(=O)OCc5ccccc5)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4NC(=O)OCc4ccccc4)[C@H]3O[Si](C)(C)C(C)(C)C)[C@H]2O)C1
InChIInChI=1S/C94H151N9O24Si5/c1-88(2,3)123-87(110)103-58-94(111,59-103)82(105)98-65-50-66(99-84(107)113-54-61-43-35-30-36-44-61)73(120-79-70(100-85(108)114-55-62-45-37-31-38-46-62)67(49-64(117-79)51-97-102-95)124-129(21,22)90(7,8)9)77(72(65)104)122-81-78(127-132(27,28)93(16,17)18)74(69(119-81)57-116-128(19,20)89(4,5)6)121-80-71(101-86(109)115-56-63-47-39-32-40-48-63)76(126-131(25,26)92(13,14)15)75(125-130(23,24)91(10,11)12)68(118-80)52-96-83(106)112-53-60-41-33-29-34-42-60/h29-48,64-81,104,111H,49-59H2,1-28H3,(H,96,106)(H,98,105)(H,99,107)(H,100,108)(H,101,109)/t64-,65+,66-,67-,68-,69+,70?,71+,72-,73+,74+,75+,76+,77+,78+,79+,80+,81-/m0/s1
InChIKeyZYPSMLFRKBUGRN-SRTBWTTFSA-N
XLogP16.64
TPSA402.71 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds34
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001931.71
LogP ≤ 516.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4S,6S)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamoyl]-3-hydroxyazetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

phenyl N-[(2R,3R,4S,6S)-6-(azidomethyl)-2-[(1R,2R,3S,4R,6S)-2-[(2R,3R,4S,5R)-4-[(2R,3R,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(phenoxycarbonylamino)-6-[(phenoxycarbonylamino)methyl]oxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenoxycarbonylamino)cyclohexyl]oxy-4-[tert-butyl(dimethyl)silyl]oxyoxan-3-yl]carbamate
CID 25050957
benzyl N-[(2R,3R,4R,5S,6S)-2-[(2R,3S,4R,5S)-2-(azidomethyl)-5-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-6-hydroxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate
CID 25158690
benzyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 73356504
[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(2R,3R,6S)-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(1R,2R,4S,5R)-2-(acetyloxymethyl)-5-(phenylmethoxycarbonylamino)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;benzyl N-[(1R,2R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate
CID 162108700
benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(2R,3S,5R,6S)-2-[(2R,3R,5R,6R)-6-(aminomethyl)-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-5-[(3-hydroxy-1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate
CID 88576436
benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-6-(azidomethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-6-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate
CID 89342222
tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxy-4-[[(1R,2S,4R,5R,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 16752420
benzyl N-[(1S,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentyl]carbamate
CID 10918212
benzyl N-[[(2R,4S,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R)-4-azido-2-butoxy-3,3-difluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-[methoxy(phenyl)methyl]carbamate
CID 88576393
[(2S)-1-[[(1R,2S,3R,4R,5S)-4-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-[(2R,3R,4S,6R)-4-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate
CID 89090814
tert-butyl N-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-phenylmethoxycyclohexyl]carbamate
CID 11397197
benzyl N-[[(2R,3R,6R)-2-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-3,5-bis(phenylmethoxycarbonylamino)-6-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate
CID 89090758

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4S,6S)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamoyl]-3-hydroxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4S,6S)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamoyl]-3-hydroxyazetidine-1-carboxylate (CID 59859698) is tert-butyl 3-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4S,6S)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamoyl]-3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4S,6S)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamoyl]-3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4S,6S)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamoyl]-3-hydroxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)(C(=O)N[C@@H]2C[C@H](NC(=O)OCc3ccccc3)[C@@H](O[C@H]3O[C@H](CN=[N+]=[N-])C[C@H](O[Si](C)(C)C(C)(C)C)C3NC(=O)OCc3ccccc3)[C@H](O[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[C@H]4O[C@@H](CNC(=O)OCc5ccccc5)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4NC(=O)OCc4ccccc4)[C@H]3O[Si](C)(C)C(C)(C)C)[C@H]2O)C1.
What is the InChIKey of tert-butyl 3-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4S,6S)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamoyl]-3-hydroxyazetidine-1-carboxylate?
The InChIKey is ZYPSMLFRKBUGRN-SRTBWTTFSA-N. The full InChI is InChI=1S/C94H151N9O24Si5/c1-88(2,3)123-87(110)103-58-94(111,59-103)82(105)98-65-50-66(99-84(107)113-54-61-43-35-30-36-44-61)73(120-79-70(100-85(108)114-55-62-45-37-31-38-46-62)67(49-64(117-79)51-97-102-95)124-129(21,22)90(7,8)9)77(72(65)104)122-81-78(127-132(27,28)93(16,17)18)74(69(119-81)57-116-128(19,20)89(4,5)6)121-80-71(101-86(109)115-56-63-47-39-32-40-48-63)76(126-131(25,26)92(13,14)15)75(125-130(23,24)91(10,11)12)68(118-80)52-96-83(106)112-53-60-41-33-29-34-42-60/h29-48,64-81,104,111H,49-59H2,1-28H3,(H,96,106)(H,98,105)(H,99,107)(H,100,108)(H,101,109)/t64-,65+,66-,67-,68-,69+,70?,71+,72-,73+,74+,75+,76+,77+,78+,79+,80+,81-/m0/s1.
What are the key properties of tert-butyl 3-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4S,6S)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamoyl]-3-hydroxyazetidine-1-carboxylate?
tert-butyl 3-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4S,6S)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamoyl]-3-hydroxyazetidine-1-carboxylate has a molecular weight of 1931.71 g/mol, XLogP of 16.64, 34 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4S,6S)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamoyl]-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 59859698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).