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

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
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

PubChem CAS Common Chemistry NIST WebBook