chempirical

7-O-Ethyl-morroniside

C19H30O11CAS 945721-10-8434.44 g/mol

Open in Covalent MOL file
OOOOOOOHOOHOHHO
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C19H30O11
Molar mass
434.44 g/mol
Exact mass
434.1788 Da
logP
-1.38Crippen estimate
Polar surface area
153.4 Ų
H-bond donors / acceptors
4 / 11
Rotatable bonds
6
Stereocentres
R, 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
945721-10-8
SMILES
CCO[C@H]1C[C@H]2[C@@H]([C@@H](O1)C)[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChIKey
IRKFOLIBBQDADK-LEYKIWRXSA-N
InChI
InChI=1S/C19H30O11/c1-4-26-12-5-9-10(17(24)25-3)7-27-18(13(9)8(2)28-12)30-19-16(23)15(22)14(21)11(6-20)29-19/h7-9,11-16,18-23H,4-6H2,1-3H3/t8-,9+,11+,12+,13+,14+,15-,16+,18-,19-/m0/s1

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Names and synonyms

1 names
  • 7-O-Ethylmorroniside

Work with 7-O-Ethyl-morroniside

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

Morroniside25406-64-879 % similar Loganin18524-94-268 % similar Verbenalin548-37-859 % similar Geniposide24512-63-858 % similar Sylvestroside I71431-22-656 % similar Genipin gentiobioside29307-60-655 % similar Feretoside27530-67-255 % similar Deacetyl asperulosidic acid methyl ester52613-28-255 % similar

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

Elsewhere

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