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

Acetal Alcohol Azide Carboxylic acid Ether

Properties

Molecular formula: C₈₁H₉₁N₇O₂₇
Molar mass: 1594.64 g/mol
Exact mass: 1593.5963 Da
logP: 7.04Crippen estimate
Polar surface area: 462.8 Å²
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

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

Elsewhere

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