chempirical

Etonogestrel

C22H28O2CAS 54048-10-1324.46 g/mol

Open in Covalent MOL file
HOO
AlcoholAlkeneAlkyneKetone

Properties

Molecular formula
C22H28O2
Molar mass
324.46 g/mol
Exact mass
324.2089 Da
logP
4.05Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1
Stereocentres
R, S, S, R, S, Sin SMILES atom order

Identifiers

CAS number
54048-10-1
SMILES
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC
InChIKey
GCKFUYQCUCGESZ-BPIQYHPVSA-N
InChI
InChI=1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1

Weigh it out

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

Names and synonyms

10 names
  • 18,19-Dinorpregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-11-methylene-, (17α)-
  • (17α)-13-Ethyl-17-hydroxy-11-methylene-18,19-dinorpregn-4-en-20-yn-3-one
  • 17-Ethynyl-17β-hydroxy-18-methyl-11-methyleneestr-4-en-3-one
  • Org 3236
  • 3-Keto-org 2969
  • 3-Keto-Desogestrel
  • 3-Ketodesogestrel
  • Implanon
  • 3-Oxodesogestrel
  • Nexplanon

Work with Etonogestrel

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

Desogestrel54024-22-572 % similar Norgestrel6533-00-271 % similar Levonorgestrel797-63-771 % similar Norethindrone68-22-456 % similar Gestodene60282-87-350 % similar Norethandrolone52-78-844 % similar Gestrinone16320-04-043 % similar Ethisterone434-03-741 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook