chempirical

Echinacoside

C35H46O20CAS 82854-37-3786.73 g/mol

Open in Covalent MOL file
OOHOOOHOHOOOOHOHOHOHOOHOHOHOHOHO
AcetalAlcoholAlkeneEsterEtherPhenol

Properties

Molecular formula
C35H46O20
Molar mass
786.73 g/mol
Exact mass
786.2582 Da
logP
-3.19Crippen estimate
Polar surface area
324.4 Ų
H-bond donors / acceptors
12 / 20
Rotatable bonds
13
Stereocentres
S, S, R, R, R, R, R, R, S, S, R, R, R, R, Rin SMILES atom order

Identifiers

CAS number
82854-37-3
SMILES
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChIKey
FSBUXLDOLNLABB-WZJPPVJYSA-N
InChI
InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/t14-,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1

Weigh it out

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

Names and synonyms

1 names
  • β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[β-D-glucopyranosyl-(1→6)]-, 4-[3-(3,4-dihydroxyphenyl)-2-propenoate]

Work with Echinacoside

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

Poliumoside94079-81-992 % similar Verbascoside61276-17-391 % similar Cistanoside A93236-42-189 % similar Tubuloside A112516-05-988 % similar Plantamajoside104777-68-684 % similar Jionoside B1120406-37-383 % similar Forsythoside A79916-77-183 % similar Isoforsythiaside1177581-50-882 % similar

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

Elsewhere

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