chempirical

Pregn-4-ene-3,11,20-trione

C21H28O3CAS 516-15-4328.45 g/mol

Open in Covalent MOL file
OOO
AlkeneKetone

Properties

Molecular formula
C21H28O3
Molar mass
328.45 g/mol
Exact mass
328.2038 Da
Melting point
172 °C
logP
3.90Crippen estimate
Polar surface area
51.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1
Stereocentres
S, S, S, R, S, Sin SMILES atom order

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number
516-15-4
SMILES
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIKey
WKAVAGKRWFGIEA-DADBAOPHSA-N
InChI
InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-17,19H,4-9,11H2,1-3H3/t15-,16+,17-,19+,20-,21+/m0/s1

Weigh it out

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

Names and synonyms

9 names
  • U 1258
  • Ketogestin
  • 11-Ketoprogesterone
  • 11-Oxoprogesterone
  • δ4-Pregnene-3,11,20-trione
  • 11-Oxopregn-4-ene-3,20-dione
  • Ketoprogesterone
  • DG 322A
  • STX 124

Work with Pregn-4-ene-3,11,20-trione

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

Progesterone57-83-072 % similar 11α-Hydroxyprogesterone80-75-165 % similar Adrenosterone382-45-661 % similar 11-Deoxycorticosterone64-85-757 % similar (17Beta)-3-Oxoandrost-4-ene-17-carboxylic acid302-97-657 % similar Deoxycorticosterone acetate56-47-355 % similar 21-Deoxycortisone1882-82-255 % similar Corticosterone50-22-653 % similar

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

Same formula

16Alpha,17alpha-Epoxyprogesterone1097-51-4 17β-Acetoxyandrosta-1,4-dien-3-one2363-59-9 Nomegestrol58691-88-6 Methyl 13-cis-4-Oxoretinoate71748-57-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook