chempirical

Neohesperidin dihydrochalcone

C28H36O15CAS 20702-77-6612.58 g/mol

Open in Covalent MOL file
OOOHOOHOHOOHOOOHOHOHHOHO
AcetalAlcoholEtherKetonePhenol

Properties

Molecular formula
C28H36O15
Molar mass
612.58 g/mol
Exact mass
612.2054 Da
logP
-1.34Crippen estimate
Polar surface area
245.3 Ų
H-bond donors / acceptors
9 / 15
Rotatable bonds
10
Stereocentres
S, R, S, S, R, S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
20702-77-6
SMILES
COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O
InChIKey
ITVGXXMINPYUHD-CUVHLRMHSA-N
InChI
InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

Weigh it out

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

Names and synonyms

9 names
  • 1-Propanone, 1-[4-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-
  • Glucopyranoside, 3,5-dihydroxy-4-(3-hydroxy-4-methoxyhydrocinnamoyl)phenyl 2-O-(6-deoxy-α-L-mannopyranosyl)-, β-D-
  • Glucopyranoside, 3,5-dihydroxy-4-(3-hydroxy-4-methoxyhydrocinnamoyl)phenyl 2-O-α-L-rhamnopyranosyl-
  • 1-[4-[[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-1-propanone
  • Neohesperidin DHC
  • Neohesperidine dihydrochalcone
  • NHDC
  • Neohesperidin DC
  • Citrosa

Work with Neohesperidin dihydrochalcone

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

Naringin dihydrochalcone18916-17-182 % similar Neohesperidin13241-33-372 % similar Poncirin14941-08-365 % similar Trilobatin4192-90-963 % similar Neodiosmin38665-01-960 % similar Hesperetin 7-glucoside31712-49-957 % similar Hesperidin520-26-355 % similar Phlorizin60-81-153 % similar

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

Elsewhere

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