chempirical

Plantamajoside

C29H36O16CAS 104777-68-6640.59 g/mol

Open in Covalent MOL file
OOHOHOOOHOHOOHOHHOOHOOHOOH
AcetalAlcoholAlkeneEsterEtherPhenol

Properties

Molecular formula
C29H36O16
Molar mass
640.59 g/mol
Exact mass
640.2003 Da
logP
-2.04Crippen estimate
Polar surface area
265.5 Ų
H-bond donors / acceptors
10 / 16
Rotatable bonds
11
Stereocentres
R, R, S, R, S, S, R, R, R, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
104777-68-6
SMILES
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](OCCc2ccc(O)c(O)c2)O[C@@H]1CO
InChIKey
KFEFLPDKISUVNR-QJEHNBJNSA-N
InChI
InChI=1S/C29H36O16/c30-11-19-22(37)23(38)24(39)29(42-19)45-27-25(40)28(41-8-7-14-2-5-16(33)18(35)10-14)43-20(12-31)26(27)44-21(36)6-3-13-1-4-15(32)17(34)9-13/h1-6,9-10,19-20,22-35,37-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23+,24-,25-,26-,27-,28-,29+/m1/s1

Weigh it out

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

Names and synonyms

4 names
  • β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-β-D-glucopyranosyl-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate]
  • β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-β-D-glucopyranosyl-, 4-[3-(3,4-dihydroxyphenyl)-2-propenoate], (E)-
  • Purpureaside A
  • Plantamoside

Work with Plantamajoside

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

Verbascoside61276-17-387 % similar Echinacoside82854-37-384 % similar Poliumoside94079-81-976 % similar Cistanoside A93236-42-174 % similar Tubuloside A112516-05-973 % similar Calceolarioside B105471-98-570 % similar Jionoside B1120406-37-369 % similar Isoforsythiaside1177581-50-868 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook