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Molecule

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

CAS: 114903-05-8 · C81H91N7O27

2D Structure

3D Structure

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Basic Information

CAS Registry Number
114903-05-8
Molecular Formula
C81H91N7O27
Molecular Mass
1594.64 g/mol

Identifiers

CAS Registry 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

InChI Key

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

Names and Synonyms

  • 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 Synonym
  • 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)- Synonym
  • 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 Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 1594.64 g/mol CAS Common Chemistry
1594.6410000000005 g/mol RDKit
1594.641 g/mol RDKit
Canonical SMILES [N-]=[N+]=NC1C(OC(CO)C(OC2OC(C(=O)O)C(OC3OC(CO)C(OCC=4C=CC=CC4)C(OCC=5C=CC=CC5)C3N=[N+]=[N-])C(OCC=6C=CC=CC6)C2OCC=7C=CC=CC7)C1O)OC8C(OC(OC9C(OC(OC)C(NC(=O)OCC=%10C=CC=CC%10)C9OCC=%11C=CC=CC%11)CO)C(O)C8OCC=%12C=CC=CC%12)C(=O)O CAS Common Chemistry
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 CAS Common Chemistry
InChI Key InChIKey=YJFUPTPXBAYHGB-JFHRUGPCSA-N CAS Common Chemistry
Name 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 CAS Common Chemistry
Heavy Atom Count 115 RDKit
Hydrogen Bond Acceptors 27 RDKit
Hydrogen Bond Donors 8 RDKit
Rotatable Bonds 37 RDKit
Aromatic Ring Count 7 RDKit
Topological Polar Surface Area 462.77000000000015 Ų RDKit
462.77 Ų RDKit
462.27 Ų chempirical lib
LogP 7.035600000000026 RDKit
7.0356 RDKit
Molar Refractivity 399.4134000000013 cm³/mol RDKit
Ring Count 12 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.4444 RDKit
0.44 chempirical lib
Exact Mass 1593.5962906519992 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 1594.64 g/mol. Edit any field — others recompute live.

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