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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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

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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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