(+)-Piresil-4-O-beta-D-glucopyraside

C₂₆H₃₂O₁₁CAS 69251-96-3520.53 g/mol

Open in Covalent MOL file

Acetal Alcohol Ether Phenol

Properties

Molecular formula: C₂₆H₃₂O₁₁
Molar mass: 520.53 g/mol
Exact mass: 520.1945 Da
logP: 0.66Crippen estimate
Polar surface area: 156.5 Å²
H-bond donors / acceptors: 5 / 11
Rotatable bonds: 7
Stereocentres: S, R, S, R, S, R, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

69251-96-3

SMILES

COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O

InChIKey

QLJNETOQFQXTLI-WMYFGKAISA-N

InChI

InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3/t14-,15-,20+,21+,22-,23+,24+,25+,26+/m0/s1

Weigh it out

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

Names and synonyms

1 names

(2S,3R,4S,5S,6R)-2-(4-((3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-6-yl)-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Work with (+)-Piresil-4-O-beta-D-glucopyraside

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

Phillyrin487-41-287 % similar Eleutheroside E39432-56-969 % similar (-)-Syringaresinol diglucoside66791-77-369 % similar (-)-Syringaresinol-4-O-beta-D-glucopyranoside137038-13-266 % similar Acanthoside B7374-79-066 % similar Sylvatesmin487-39-863 % similar Glucovanillin494-08-656 % similar Coniferin531-29-354 % similar

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

Same formula

Brusatol14907-98-3

Elsewhere

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