Deacetyl asperulosidic acid methyl ester

C₁₇H₂₄O₁₁CAS 52613-28-2404.37 g/mol

Open in Covalent MOL file

Acetal Alcohol Alkene Ester Ether

Properties

Molecular formula: C₁₇H₂₄O₁₁
Molar mass: 404.37 g/mol
Exact mass: 404.1319 Da
logP: -3.26Crippen estimate
Polar surface area: 175.4 Å²
H-bond donors / acceptors: 6 / 11
Rotatable bonds: 5
Stereocentres: S, 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

52613-28-2

SMILES

COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChIKey

WSGPLSDARZNMCW-FCVLBCLDSA-N

InChI

InChI=1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1

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Work with Deacetyl asperulosidic acid 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Feretoside27530-67-2Diastereomer

Similar compounds

Geniposide24512-63-872 % similar Genipin gentiobioside29307-60-665 % similar Shanzhiside methyl ester64421-28-959 % similar Verbenalin548-37-858 % similar Loganin18524-94-257 % similar Morroniside25406-64-857 % similar Aucubin479-98-156 % similar Asperuloside14259-45-155 % similar

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

Same formula

Gardenoside24512-62-7 Secoxyloganin58822-47-2

Elsewhere

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