chempirical

Poliumoside

C35H46O19CAS 94079-81-9770.73 g/mol

Open in Covalent MOL file
OOOOOHOHOHOOHOOHOHOOHOHOOHHOHO
AcetalAlcoholAlkeneEsterEtherPhenol

Properties

Molecular formula
C35H46O19
Molar mass
770.73 g/mol
Exact mass
770.2633 Da
logP
-2.16Crippen estimate
Polar surface area
304.2 Ų
H-bond donors / acceptors
11 / 19
Rotatable bonds
12
Stereocentres
S, R, R, R, R, R, S, S, R, R, R, R, R, R, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
94079-81-9
SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChIKey
YMWRMAOPKNYHMZ-LLVTZOIGSA-N
InChI
InChI=1S/C35H46O19/c1-14-24(41)26(43)28(45)33(50-14)49-13-22-31(53-23(40)8-5-16-3-6-18(36)20(38)11-16)32(54-35-29(46)27(44)25(42)15(2)51-35)30(47)34(52-22)48-10-9-17-4-7-19(37)21(39)12-17/h3-8,11-12,14-15,22,24-39,41-47H,9-10,13H2,1-2H3/b8-5+/t14-,15-,22+,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1

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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-[6-deoxy-α-L-mannopyranosyl-(1→6)]-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate]

Work with Poliumoside

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

Echinacoside82854-37-392 % similar Forsythoside A79916-77-190 % similar Isoforsythiaside1177581-50-889 % similar Verbascoside61276-17-388 % similar Forsythoside H1178974-85-085 % similar Forsythoside B81525-13-582 % similar Cistanoside A93236-42-181 % similar Tubuloside A112516-05-980 % similar

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

Elsewhere

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