chempirical

Forsythoside B

C34H44O19CAS 81525-13-5756.71 g/mol

Open in Covalent MOL file
OOHOOOHOHOOOOHOHOHOOHOHOHOHOHO
AcetalAlcoholAlkeneEsterEtherPhenol

Properties

Molecular formula
C34H44O19
Molar mass
756.71 g/mol
Exact mass
756.2477 Da
logP
-2.55Crippen estimate
Polar surface area
304.2 Ų
H-bond donors / acceptors
11 / 19
Rotatable bonds
13
Stereocentres
S, S, R, R, R, R, R, R, R, R, R, R, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
81525-13-5
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]3OC[C@](O)(CO)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChIKey
JMBINOWGIHWPJI-UNSOMVRXSA-N
InChI
InChI=1S/C34H44O19/c1-15-24(41)25(42)26(43)32(50-15)53-29-27(44)31(47-9-8-17-3-6-19(37)21(39)11-17)51-22(12-48-33-30(45)34(46,13-35)14-49-33)28(29)52-23(40)7-4-16-2-5-18(36)20(38)10-16/h2-7,10-11,15,22,24-33,35-39,41-46H,8-9,12-14H2,1H3/b7-4+/t15-,22+,24-,25+,26+,27+,28+,29+,30-,31+,32-,33+,34+/m0/s1

Weigh it out

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

Names and synonyms

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

Work with Forsythoside B

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

Poliumoside94079-81-982 % similar Echinacoside82854-37-378 % similar Verbascoside61276-17-374 % similar Forsythoside A79916-77-174 % similar Isoforsythiaside1177581-50-873 % similar Cistanoside A93236-42-171 % similar Forsythoside H1178974-85-070 % similar Tubuloside A112516-05-969 % similar

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

Elsewhere

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