chempirical

Paeoniflorin

C23H28O11CAS 23180-57-6480.47 g/mol

Open in Covalent MOL file
OHOOOOOOHOHOOHOH
AcetalAlcoholEsterEther

Properties

Molecular formula
C23H28O11
Molar mass
480.47 g/mol
Exact mass
480.1632 Da
logP
-1.36Crippen estimate
Polar surface area
164.4 Ų
H-bond donors / acceptors
5 / 11
Rotatable bonds
6
Stereocentres
S, R, R, S, R, R, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
23180-57-6
SMILES
C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey
YKRGDOXKVOZESV-WRJNSLSBSA-N
InChI
InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1

Weigh it out

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

Names and synonyms

6 names
  • β-D-Glucopyranoside, (1aR,2S,3aR,5R,5aR,5bS)-5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl
  • Peoniflorin
  • β-D-Glucopyranoside, 5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl, [1aR-(1aα,2β,3aα,5α,5aα,5bα)]-
  • 2,5-Methano-1H-3,4-dioxacyclobuta[cd]pentalene, β-D-glucopyranoside deriv.
  • (1aR,2S,3aR,5R,5aR,5bS)-5b-[(Benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl β-D-glucopyranoside
  • NSC 178886

Work with Paeoniflorin

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

Oxypaeoniflorin39011-91-187 % similar Benzoylpaeoniflorin38642-49-887 % similar Benzoyloxypaeoniflorin72896-40-381 % similar Sucrose benzoate12738-64-641 % similar Picein530-14-337 % similar Harpagoside19210-12-936 % similar Curculigoside A85643-19-236 % similar Phenyl β-D-glucopyranoside1464-44-436 % similar

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

Same formula

Albiflorin39011-90-0

Elsewhere

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