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

Hazards

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

Search the SDS library

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 Tectorigenin 7-O-xylosylglucoside231288-19-049 % similar Tectoridin611-40-548 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook