chempirical

Verbenalin

C17H24O10CAS 548-37-8388.37 g/mol

Open in Covalent MOL file
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AcetalAlcoholAlkeneEsterEtherKetone

Properties

Molecular formula
C17H24O10
Molar mass
388.37 g/mol
Exact mass
388.1369 Da
Melting point
183 °C
logP
-1.94Crippen estimate
Polar surface area
152.0 Ų
H-bond donors / acceptors
4 / 10
Rotatable bonds
4
Stereocentres
S, S, R, S, S, R, R, S, Sin SMILES atom order

Identifiers

CAS number
548-37-8
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]1C(=O)C[C@@H]2C
InChIKey
HLXRWTJXGMHOFN-XJSNKYLASA-N
InChI
InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,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

7 names
  • Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-5-oxo-, methyl ester, (1S,4aS,7S,7aR)-
  • Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-5-oxo-, methyl ester, [1S-(1α,4aα,7α,7aα)]-
  • Verbenaloside
  • Cornin (glycoside)
  • Cornin
  • NSC 118055
  • 5-Deoxyhastatoside

Work with Verbenalin

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

Loganin18524-94-264 % similar Morroniside25406-64-864 % similar Secoxyloganin58822-47-259 % similar Gardenoside24512-62-758 % similar Feretoside27530-67-258 % similar Genipin gentiobioside29307-60-654 % similar Barlerin57420-46-951 % similar Loganic acid22255-40-949 % similar

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

Same formula

Geniposide24512-63-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia