chempirical

Denudatine

C22H33NO2CAS 26166-37-0343.51 g/mol

Open in Covalent MOL file
HONOH
AlcoholAlkeneTertiary amine

Properties

Molecular formula
C22H33NO2
Molar mass
343.51 g/mol
Exact mass
343.2511 Da
Melting point
248–249 °C
logP
2.82Crippen estimate
Polar surface area
43.7 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
1
Stereocentres
R, S, S, S, S, R, R, R, R, Rin SMILES atom order

Identifiers

CAS number
26166-37-0
SMILES
C=C1[C@H]2CC[C@]3([C@@H]([C@H]2O)[C@@]24CCC[C@@]5(C)CN(CC)[C@@H]2[C@@H]3C[C@H]54)[C@@H]1O
InChIKey
OVXLNQAYPUEDSI-ZAWREGRRSA-N
InChI
InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13-,14+,15-,16+,17-,18-,19-,20+,21+,22+/m1/s1

Weigh it out

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

Names and synonyms

4 names
  • 8,10a-Ethano-11,3,6a-ethanylylidene-8H-indeno[2,1-b]azocine-7,10-diol, 1-ethyldodecahydro-3-methyl-9-methylene-, (3R,6aS,6bS,7S,8R,10R,10aS,11R,11aR,13R)-
  • 7,20-Cycloatidane-11,15-diol, 16,17-didehydro-21-ethyl-4-methyl-, (11β,15β)-
  • (3R,6aS,6bS,7S,8R,10R,10aS,11R,11aR,13R)-1-Ethyldodecahydro-3-methyl-9-methylene-8,10a-ethano-11,3,6a-ethanylylidene-8H-indeno[2,1-b]azocine-7,10-diol
  • 8,10a-Ethano-11,3,6a-ethanylylidene-8H-indeno[2,1-b]azocine-7,10-diol, 1-ethyldodecahydro-3-methyl-9-methylene-, [3R-(3α,6aα,6bα,7α,8β,10α,10aβ,11α,11aβ,13R*)]-

Work with Denudatine

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

12-Epinapelline110064-71-655 % similar Songorine509-24-049 % similar Karakoline39089-30-033 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook