chempirical

Loganin

C17H26O10CAS 18524-94-2390.39 g/mol

Open in Covalent MOL file
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AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C17H26O10
Molar mass
390.39 g/mol
Exact mass
390.1526 Da
Melting point
223 °C
logP
-2.15Crippen estimate
Polar surface area
155.1 Ų
H-bond donors / acceptors
5 / 10
Rotatable bonds
4
Stereocentres
S, S, R, S, S, R, S, R, S, Sin SMILES atom order

Identifiers

CAS number
18524-94-2
SMILES
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12
InChIKey
AMBQHHVBBHTQBF-UOUCRYGSSA-N
InChI
InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1

Weigh it out

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

Names and synonyms

8 names
  • Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, methyl ester, (1S,4aS,6S,7R,7aS)-
  • Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, methyl ester, [1S-(1α,4aα,6α,7α,7aα)]-
  • Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, methyl ester
  • (1S)-1α-(β-D-Glucopyranosyloxy)-1,4aα,5,6,7,7aα-hexahydro-6α-hydroxy-7α-methylcyclopenta[c]pyran-4-carboxylic acid methyl ester
  • 7-Hydroxy-6-desoxyverbenalin
  • Loganoside
  • (-)-Loganin
  • NSC 606403

Work with Loganin

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

Loganic acid22255-40-976 % similar Morroniside25406-64-874 % similar Verbenalin548-37-864 % similar Geniposide24512-63-863 % similar Secoxyloganin58822-47-258 % similar Genipin gentiobioside29307-60-657 % similar Feretoside27530-67-257 % similar Gardenoside24512-62-755 % similar

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

Elsewhere

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