chempirical

Swertianolin

C20H20O11CAS 23445-00-3436.37 g/mol

Open in Covalent MOL file
OOHOOOOHOHOHHOHOO
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C20H20O11
Molar mass
436.37 g/mol
Exact mass
436.1006 Da
Melting point
198–200 °C
logP
-0.46Crippen estimate
Polar surface area
179.3 Ų
H-bond donors / acceptors
6 / 11
Rotatable bonds
4
Stereocentres
S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
23445-00-3
SMILES
COc1cc(O)c2c(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc(O)c3oc2c1
InChIKey
XMVBNLMKPMPWAX-DIKOWXHZSA-N
InChI
InChI=1S/C20H20O11/c1-28-7-4-9(23)13-11(5-7)29-19-8(22)2-3-10(14(19)16(13)25)30-20-18(27)17(26)15(24)12(6-21)31-20/h2-5,12,15,17-18,20-24,26-27H,6H2,1H3/t12-,15-,17+,18-,20-/m1/s1

Weigh it out

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

Names and synonyms

4 names
  • 9H-Xanthen-9-one, 8-(β-D-glucopyranosyloxy)-1,5-dihydroxy-3-methoxy-
  • 8-(β-D-Glucopyranosyloxy)-1,5-dihydroxy-3-methoxy-9H-xanthen-9-one
  • Bellidifolin 8-O-β-D-glucopyranoside
  • Bellidifolin-8-O-glucoside

Work with Swertianolin

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

Complanatuside116183-66-567 % similar Tilianin4291-60-559 % similar 7-O-Beta-D-glucopyranoside19993-32-959 % similar Diosmetin 7-O-β-D-glucoside20126-59-459 % similar Isorhamnetin 3-O-glucoside5041-82-758 % similar Quercetin 7-O-glucoside491-50-958 % similar Bellidifolin2798-25-657 % similar Kaempferol 7-O-glucoside16290-07-657 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook