chempirical

3-(β-D-Glucopyranosyloxy)-1,7-dihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione

C23H24O12CAS 129025-96-3492.43 g/mol

Open in Covalent MOL file
OOOHOHOOHOHOHOOHOO
AcetalAlcoholEtherKetonePhenol

Properties

Molecular formula
C23H24O12
Molar mass
492.43 g/mol
Exact mass
492.1268 Da
logP
-0.62Crippen estimate
Polar surface area
192.4 Ų
H-bond donors / acceptors
6 / 12
Rotatable bonds
5
Stereocentres
S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
129025-96-3
SMILES
COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O
InChIKey
LQYQYAJWKXDTHR-PHVGODQESA-N
InChI
InChI=1S/C23H24O12/c1-7-4-8-13(22(33-3)14(7)25)17(28)12-9(15(8)26)5-10(21(32-2)18(12)29)34-23-20(31)19(30)16(27)11(6-24)35-23/h4-5,11,16,19-20,23-25,27,29-31H,6H2,1-3H3/t11-,16-,19+,20-,23-/m1/s1

Weigh it out

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

Names and synonyms

2 names
  • 9,10-Anthracenedione, 3-(β-D-glucopyranosyloxy)-1,7-dihydroxy-2,8-dimethoxy-6-methyl-
  • Glucoaurantio-obtusin

Work with 3-(β-D-Glucopyranosyloxy)-1,7-dihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione

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

Obtusin70588-05-562 % similar Physcion 1-O-β-D-glucoside26296-54-857 % similar Chrysoobtusin70588-06-655 % similar Aurantioobtusin67979-25-354 % similar Emodin 8-O-β-D-glucopyranoside23313-21-553 % similar Emodin 1-O-β-D-glucopyranoside38840-23-253 % similar Chrysophanol 8-O-β-D-glucopyranoside13241-28-652 % similar Aloe-emodin 8-O-β-D-glucopyranoside33037-46-648 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook