chempirical

Acetagastrodine

C21H26O11CAS 64291-41-4454.43 g/mol

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AcetalAlcoholEsterEther

Properties

Molecular formula
C21H26O11
Molar mass
454.43 g/mol
Exact mass
454.1475 Da
Melting point
170–171 °C
logP
0.64Crippen estimate
Polar surface area
143.9 Ų
H-bond donors / acceptors
1 / 11
Rotatable bonds
8
Stereocentres
R, S, R, S, Rin SMILES atom order

Identifiers

CAS number
64291-41-4
SMILES
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(CO)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey
HGUDVDQXCUHOED-YMQHIKHWSA-N
InChI
InChI=1S/C21H26O11/c1-11(23)27-10-17-18(28-12(2)24)19(29-13(3)25)20(30-14(4)26)21(32-17)31-16-7-5-15(9-22)6-8-16/h5-8,17-22H,9-10H2,1-4H3/t17-,18-,19+,20-,21-/m1/s1

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Names and synonyms

2 names
  • β-D-Glucopyranoside, 4-(hydroxymethyl)phenyl, 2,3,4,6-tetraacetate
  • Acetagastrodin

Work with Acetagastrodine

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

Penta-O-acetyl-α-D-galactopyranose4163-59-160 % similar β-D-Galactose pentaacetate4163-60-460 % similar α-D-Mannose pentaacetate4163-65-960 % similar Penta-O-acetyl-α-D-glucopyranose604-68-260 % similar β-D-Glucose pentaacetate604-69-360 % similar Glucose pentaacetate83-87-460 % similar 1,2,3,5-Tetra-O-acetyl-β-D-ribofuranose13035-61-557 % similar 1,2,3,5-Tetra-O-acetyl--L-ribofuranose144490-03-957 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook