chempirical

Oxypaeoniflorin

C23H28O12CAS 39011-91-1496.47 g/mol

Open in Covalent MOL file
OHOOOOHOOOHOHOHOOH
AcetalAlcoholEsterEtherPhenol

Properties

Molecular formula
C23H28O12
Molar mass
496.47 g/mol
Exact mass
496.1581 Da
logP
-1.65Crippen estimate
Polar surface area
184.6 Ų
H-bond donors / acceptors
6 / 12
Rotatable bonds
6
Stereocentres
S, R, R, S, R, R, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
39011-91-1
SMILES
C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey
FCHVXNVDFYXLIL-WRJNSLSBSA-N
InChI
InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3/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

7 names
  • β-D-Glucopyranoside, (1aR,2S,3aR,5R,5aR,5bS)-tetrahydro-5-hydroxy-5b-[[(4-hydroxybenzoyl)oxy]methyl]-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl
  • β-D-Glucopyranoside, tetrahydro-5-hydroxy-5b-[[(4-hydroxybenzoyl)oxy]methyl]-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)-Tetrahydro-5-hydroxy-5b-[[(4-hydroxybenzoyl)oxy]methyl]-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl β-D-glucopyranoside
  • Oxypeoniflorin
  • NSC 258310
  • Debenzoyl paeoniflorin

Work with Oxypaeoniflorin

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

Paeoniflorin23180-57-687 % similar Benzoyloxypaeoniflorin72896-40-382 % similar Benzoylpaeoniflorin38642-49-875 % similar Albiflorin39011-90-049 % similar Agnuside11027-63-741 % similar Curculigoside A85643-19-239 % similar Picein530-14-338 % similar Arbutin497-76-737 % similar

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

Elsewhere

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