Agnuside

C₂₂H₂₆O₁₁CAS 11027-63-7466.44 g/mol

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Acetal Alcohol Alkene Ester Ether Phenol

Properties

Molecular formula: C₂₂H₂₆O₁₁
Molar mass: 466.44 g/mol
Exact mass: 466.1475 Da
Melting point: 146 °C
logP: -1.23Crippen estimate
Polar surface area: 175.4 Å²
H-bond donors / acceptors: 6 / 11
Rotatable bonds: 6
Stereocentres: S, R, S, S, R, S, S, R, Sin SMILES atom order

Hazards

Warning

H319 Causes serious eye irritation90.7% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P305+P351+P338, P337+P317

Identifiers

CAS number

11027-63-7

SMILES

O=C(OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)c1ccc(O)cc1

InChIKey

GLACGTLACKLUJX-QNAXTHAFSA-N

InChI

InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names

β-D-Glucopyranoside, (1S,4aR,5S,7aS)-1,4a,5,7a-tetrahydro-5-hydroxy-7-[[(4-hydroxybenzoyl)oxy]methyl]cyclopenta[c]pyran-1-yl
β-D-Glucopyranoside, 1,4a,5,7a-tetrahydro-5-hydroxy-7-[[(4-hydroxybenzoyl)oxy]methyl]cyclopenta[c]pyran-1-yl, (1α,4aα,5α,7aα)-
(1S,4aR,5S,7aS)-1,4a,5,7a-Tetrahydro-5-hydroxy-7-[[(4-hydroxybenzoyl)oxy]methyl]cyclopenta[c]pyran-1-yl β-D-glucopyranoside
Buddlejoside A
(-)-Buddlejoside A
Agnoside

Work with Agnuside

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

Aucubin479-98-162 % similar Picroside II39012-20-943 % similar Asperuloside14259-45-143 % similar Oxypaeoniflorin39011-91-141 % similar Feretoside27530-67-241 % similar Deacetyl asperulosidic acid methyl ester52613-28-241 % similar Arbutin497-76-740 % similar α-Arbutin84380-01-840 % similar

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

Same formula

Curculigoside A85643-19-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia