Methyl O-2-azido-2-deoxy-3,4-bis-O-(phenylmethyl)-α-D-glucopyranosyl-(1→4)-O-2,3-bis-O-(phenylmethyl)-β-D-glucopyranuronosyl-(1→4)-O-2-azido-2-deoxy-α-D-glucopyranosyl-(1→4)-O-3-O-(phenylmethyl)-α-L-idopyranuronosyl-(1→4)-2-deoxy-2-[[(phenylmethoxy)carbonyl]amino]-3-O-(phenylmethyl)-α-D-glucopyranoside

C81H91N7O27CAS 114903-05-81594.64 g/mol

Open in Covalent MOL file
OOHOOOOOHOOOHOOOOHOOHOOONN+N−OOOHNN+N−OOHOHNOO
AcetalAlcoholAzideCarboxylic acidEther

Properties

Molecular formula
C81H91N7O27
Molar mass
1594.64 g/mol
Exact mass
1593.5963 Da
logP
7.04Crippen estimate
Polar surface area
462.8 Ų
H-bond donors / acceptors
8 / 27
Rotatable bonds
37
Stereocentres
S, R, S, R, R, S, R, R, S, R, S, S, R, R, S, R, R, S, R, R, R, R, R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
114903-05-8
SMILES
CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[C@H]5O[C@H](CO)[C@@H](OCc6ccccc6)[C@H](OCc6ccccc6)[C@H]5N=[N+]=[N-])[C@H](OCc5ccccc5)[C@H]4OCc4ccccc4)[C@H](O)[C@H]3N=[N+]=[N-])[C@H](OCc3ccccc3)[C@H]2O)[C@H](OCc2ccccc2)[C@H]1N=C(O)OCc1ccccc1
InChIKey
YJFUPTPXBAYHGB-JFHRUGPCSA-N
InChI
InChI=1S/C81H91N7O27/c1-99-76-58(84-81(98)106-46-53-35-21-8-22-36-53)65(101-41-48-25-11-3-12-26-48)64(56(39-91)107-76)111-79-61(93)67(103-43-50-29-15-5-16-30-50)69(71(114-79)74(94)95)112-77-57(85-87-82)60(92)62(54(37-89)108-77)110-80-73(105-45-52-33-19-7-20-34-52)68(104-44-51-31-17-6-18-32-51)70(72(115-80)75(96)97)113-78-59(86-88-83)66(102-42-49-27-13-4-14-28-49)63(55(38-90)109-78)100-40-47-23-9-2-10-24-47/h2-36,54-73,76-80,89-93H,37-46H2,1H3,(H,84,98)(H,94,95)(H,96,97)/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71-,72+,73-,76+,77-,78-,79-,80-/m1/s1

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Names and synonyms

1 names
  • α-D-Glucopyranoside, methyl O-2-azido-2-deoxy-3,4-bis-O-(phenylmethyl)-α-D-glucopyranosyl-(1→4)-O-2,3-bis-O-(phenylmethyl)-β-D-glucopyranuronosyl-(1→4)-O-2-azido-2-deoxy-α-D-glucopyranosyl-(1→4)-O-3-O-(phenylmethyl)-α-L-idopyranuronosyl-(1→4)-2-deoxy-2-[[(phenylmethoxy)carbonyl]amino]-3-O-(phenylmethyl)-

Work with Methyl O-2-azido-2-deoxy-3,4-bis-O-(phenylmethyl)-α-D-glucopyranosyl-(1→4)-O-2,3-bis-O-(phenylmethyl)-β-D-glucopyranuronosyl-(1→4)-O-2-azido-2-deoxy-α-D-glucopyranosyl-(1→4)-O-3-O-(phenylmethyl)-α-L-idopyranuronosyl-(1→4)-2-deoxy-2-[[(phenylmethoxy)carbonyl]amino]-3-O-(phenylmethyl)-α-D-glucopyranoside

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 2,3,4-tri-O-benzyl-α-D-glucopyranoside53008-65-443 % similar N-(Benzyloxycarbonyl)-L-serine1145-80-837 % similar N-Benzyloxycarbonyl-DL-serine2768-56-137 % similar Phenylmethyl 2-(acetylamino)-2-deoxy-α-D-glucopyranoside13343-62-936 % similar (2S)-2-(((Phenylmethoxy)carbonyl)amino)butanoic acid42918-86-535 % similar N-[(Phenylmethoxy)carbonyl]-L-isoleucine3160-59-635 % similar 4-(Phenylmethyl) hydrogen N-((phenylmethoxy)carbonyl)-L-aspartate3479-47-835 % similar Benzyloxycarbonyl-L-methionine1152-62-135 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

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