chempirical

Shanzhiside methyl ester

C17H26O11CAS 64421-28-9406.38 g/mol

Open in Covalent MOL file
OOOOOHOOHOHHOHOHO
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C17H26O11
Molar mass
406.38 g/mol
Exact mass
406.1475 Da
logP
-3.04Crippen estimate
Polar surface area
175.4 Ų
H-bond donors / acceptors
6 / 11
Rotatable bonds
4
Stereocentres
S, R, S, S, S, 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
64421-28-9
SMILES
C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
InChIKey
KKSYAZCUYVRKML-IRDZEPHTSA-N
InChI
InChI=1S/C17H26O11/c1-17(24)3-7(19)9-6(14(23)25-2)5-26-15(10(9)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5,7-13,15-16,18-22,24H,3-4H2,1-2H3/t7-,8-,9+,10-,11-,12+,13-,15+,16+,17+/m1/s1

Weigh it out

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Work with Shanzhiside methyl ester

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

Barlerin57420-46-972 % similar Gardenoside24512-62-762 % similar Loganin18524-94-260 % similar Geniposide24512-63-860 % similar Feretoside27530-67-259 % similar Deacetyl asperulosidic acid methyl ester52613-28-259 % similar Secoxyloganin58822-47-256 % similar Genipin gentiobioside29307-60-655 % similar

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

Same formula

Morroniside25406-64-8 8-O-Acetylharpagide6926-14-3

Elsewhere

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