chempirical

Naringin dihydrochalcone

C27H34O14CAS 18916-17-1582.56 g/mol

Open in Covalent MOL file
OOOOHOOHHOOOHOHHOHOHOHO
AcetalAlcoholEtherKetonePhenol

Properties

Molecular formula
C27H34O14
Molar mass
582.56 g/mol
Exact mass
582.1949 Da
Melting point
168–169 °C
logP
-1.35Crippen estimate
Polar surface area
236.1 Ų
H-bond donors / acceptors
9 / 14
Rotatable bonds
9
Stereocentres
S, S, R, S, R, S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
18916-17-1
SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey
CWBZAESOUBENAP-QVNVHUMTSA-N
InChI
InChI=1S/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3/t11-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1

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

Names and synonyms

4 names
  • 1-Propanone, 1-[4-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-
  • Glucopyranoside, 3,5-dihydroxy-4-(p-hydroxyhydrocinnamoyl)phenyl 2-O-(6-deoxy-α-L-mannopyranosyl)-, β-D-
  • Phloretin, 4′-(2-O-α-L-rhamno-β-D-glucopyranoside)
  • 1-[4-[[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-1-propanone

Work with Naringin 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

Neohesperidin dihydrochalcone20702-77-682 % similar Trilobatin4192-90-978 % similar Naringin10236-47-272 % similar Poncirin14941-08-363 % similar Phlorizin60-81-163 % similar Neohesperidin13241-33-361 % similar Rhoifolin17306-46-659 % similar Kaempferol 3-O-sophoroside 7-O-rhamnoside93098-79-457 % similar

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

Elsewhere

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