chempirical

Malonylgenistin

C24H22O13CAS 51011-05-3518.43 g/mol

Open in Covalent MOL file
OHOOOOOOHOOHOHOHOHO
AcetalAlcoholCarboxylic acidEsterEtherPhenol

Properties

Molecular formula
C24H22O13
Molar mass
518.43 g/mol
Exact mass
518.1060 Da
logP
0.08Crippen estimate
Polar surface area
213.4 Ų
H-bond donors / acceptors
6 / 12
Rotatable bonds
7
Stereocentres
R, S, R, S, Sin SMILES atom order

Identifiers

CAS number
51011-05-3
SMILES
O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey
FRAUJUKWSKMNJY-RSEYPYQYSA-N
InChI
InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)/t16-,21-,22+,23-,24-/m1/s1

Weigh it out

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

Names and synonyms

9 names
  • 4H-1-Benzopyran-4-one, 7-[[6-O-(carboxyacetyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-3-(4-hydroxyphenyl)-
  • Propanedioic acid, 6′-ester with 7-(β-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
  • 7-[[6-O-(Carboxyacetyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
  • Genistin malonate
  • 6′′-O-Malonylgenistin
  • Genistin 6′′-O-malonate
  • 7-O-Glucosyl-6′′-malonyl genistein
  • Genistein-7-O-β-D-glucosyl-6′′-O-malonate
  • Genistein-7-O-β-D-glucoside-6"-O-malonate

Work with Malonylgenistin

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

Genistin529-59-971 % similar Sophoricoside152-95-460 % similar Daidzin552-66-953 % similar Kaempferol 7-O-glucoside16290-07-653 % similar Robinin301-19-950 % similar Prunetin552-59-049 % similar Tectoridin611-40-548 % similar Daidzein 7-O-beta-D-glucoside 4''-O-methylate1195968-02-548 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook