Deguelin

C23H22O6CAS 522-17-8394.42 g/mol

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AlkeneEtherKetone

Properties

Molecular formula
C23H22O6
Molar mass
394.42 g/mol
Exact mass
394.1416 Da
Melting point
171 °C
logP
4.01Crippen estimate
Polar surface area
63.2 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
2
Stereocentres
S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
522-17-8
SMILES
COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4
InChIKey
ORDAZKGHSNRHTD-UXHICEINSA-N
InChI
InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1

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Names and synonyms

6 names
  • 3H-Bis[1]benzopyrano[3,4-b:6′,5′-e]pyran-7(7aH)-one, 13,13a-dihydro-9,10-dimethoxy-3,3-dimethyl-, (7aS,13aS)-
  • 3H-Bis[1]benzopyrano[3,4-b:6′,5′-e]pyran-7(7aH)-one, 13,13a-dihydro-9,10-dimethoxy-3,3-dimethyl-
  • 3H-Bis[1]benzopyrano[3,4-b:6′,5′-e]pyran-7(7aH)-one, 13,13a-dihydro-9,10-dimethoxy-3,3-dimethyl-, (7aS-cis)-
  • (7aS,13aS)-13,13a-Dihydro-9,10-dimethoxy-3,3-dimethyl-3H-bis[1]benzopyrano[3,4-b:6′,5′-e]pyran-7(7aH)-one
  • (-)-cis-Deguelin
  • (-)-Deguelin

Work with Deguelin

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

Glabridin59870-68-737 % similar Demethoxyencecalin19013-07-134 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Rotenone83-79-4

Elsewhere

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