Parishin B

C₃₂H₄₀O₁₉CAS 174972-79-3728.65 g/mol

Open in Covalent MOL file

Acetal Alcohol Carboxylic acid Ester Ether

Properties

Molecular formula: C₃₂H₄₀O₁₉
Molar mass: 728.65 g/mol
Exact mass: 728.2164 Da
logP: -3.57Crippen estimate
Polar surface area: 308.9 Å²
H-bond donors / acceptors: 10 / 18
Rotatable bonds: 15
Stereocentres: S, R, S, S, R, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number

174972-79-3

SMILES

C1=CC(=CC=C1COC(=O)CC(CC(=O)O)(C(=O)OCC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChIKey

UNLDMOJTKKEMOG-IWOWLDPGSA-N

InChI

InChI=1S/C32H40O19/c33-11-19-23(38)25(40)27(42)29(50-19)48-17-5-1-15(2-6-17)13-46-22(37)10-32(45,9-21(35)36)31(44)47-14-16-3-7-18(8-4-16)49-30-28(43)26(41)24(39)20(12-34)51-30/h1-8,19-20,23-30,33-34,38-43,45H,9-14H2,(H,35,36)/t19-,20-,23-,24-,25+,26+,27-,28-,29-,30-,32?/m1/s1

Weigh it out

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

Names and synonyms

1 names

[2-(Carboxymethyl)-2-hydroxy-1,4-dioxo-1,4-butanediyl]bis(oxymethylene-4,1-phenylene) bis-beta-D-glucopyranoside

Work with Parishin 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

Raspberry ketone β-D-glucoside38963-94-949 % similar Gastrodin62499-27-848 % similar Picein530-14-346 % similar Arbutin497-76-745 % similar α-Arbutin84380-01-845 % similar Phaseoloidin118555-82-144 % similar Methylarbutin6032-32-244 % similar Phenyl β-D-glucopyranoside1464-44-444 % similar

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

Same formula

3-Carboxy-3-hydroxy-1,5-dioxo-1,5-pentanediylbis(oxymethylene-4,1-phenylene) bis-β-D-glucopyranoside174972-80-6

Elsewhere

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