chempirical

Verbascoside

C29H36O15CAS 61276-17-3624.59 g/mol

Open in Covalent MOL file
OOHOOOHOHOOHOOOHOHHOHOHO
AcetalAlcoholAlkeneEsterEtherPhenol

Properties

Molecular formula
C29H36O15
Molar mass
624.59 g/mol
Exact mass
624.2054 Da
Melting point
142–145 °C
logP
-1.02Crippen estimate
Polar surface area
245.3 Ų
H-bond donors / acceptors
9 / 15
Rotatable bonds
10
Stereocentres
S, S, R, R, R, R, R, R, R, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
61276-17-3
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]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChIKey
FBSKJMQYURKNSU-ZLSOWSIRSA-N
InChI
InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1

Weigh it out

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

Names and synonyms

14 names · show all
  • Distinctive phytostem lilac
  • β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-α-L-mannopyranosyl)-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate]
  • β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-α-L-mannopyranosyl)-, 4-[3-(3,4-dihydroxyphenyl)-2-propenoate], (E)-
  • Kusaginin
  • Acteoside
  • TJC 160
  • NSC 603831
  • Russetinol
  • Stereospermin
  • (3,4-Dihydroxyphenyl)ethyl O-α-rhamnopyranosyl(1→3)-4-O-caffeoyl-β-D glucopyranoside
  • O′′′-Desarabinosyllavandulifolioside A
  • Distinctive active powder SL special
  • trans-Verbascoside
  • trans-Acteoside

Work with Verbascoside

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

Echinacoside82854-37-391 % similar Poliumoside94079-81-988 % similar Plantamajoside104777-68-687 % similar Cistanoside A93236-42-180 % similar Tubuloside A112516-05-979 % similar Jionoside B1120406-37-375 % similar Forsythoside B81525-13-574 % similar Angoroside C115909-22-367 % similar

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

Same formula

Methylhesperidin11013-97-1 Isoforsythiaside1177581-50-8 Forsythoside H1178974-85-0 Hesperidin methylchalcone24292-52-2 Isoacteoside61303-13-7 Forsythoside A79916-77-1

Elsewhere

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