chempirical

(-)-Syringaresinol-4-O-beta-D-glucopyranoside

C28H36O13CAS 137038-13-2580.58 g/mol

Open in Covalent MOL file
OHOOOOOOOHOOHOHOHO
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C28H36O13
Molar mass
580.58 g/mol
Exact mass
580.2156 Da
logP
0.68Crippen estimate
Polar surface area
175.0 Ų
H-bond donors / acceptors
5 / 13
Rotatable bonds
9
Stereocentres
R, S, R, S, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
137038-13-2
SMILES
COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C(=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC
InChIKey
WEKCEGQSIIQPAQ-FKLBZQFOSA-N
InChI
InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20-,22-,23+,24-,25+,26+,28+/m1/s1

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

Names and synonyms

1 names
  • Acanthoside B

Work with (-)-Syringaresinol-4-O-beta-D-glucopyranoside

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

Eleutheroside E39432-56-990 % similar (-)-Syringaresinol diglucoside66791-77-390 % similar Phillyrin487-41-269 % similar Syringin118-34-356 % similar Fraxin524-30-153 % similar (+)-Yangambin13060-14-548 % similar Methylarbutin6032-32-247 % similar Podophyllotoxin glucoside16481-54-247 % similar

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

Same formula

Acanthoside B7374-79-0

Elsewhere

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