3-Oxopregn-4-ene-20-carboxaldehyde

C22H32O2CAS 24254-01-1328.50 g/mol

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OO
AldehydeAlkeneKetone

Properties

Molecular formula
C22H32O2
Molar mass
328.50 g/mol
Exact mass
328.2402 Da
Melting point
156–158 °C
logP
4.97Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2
Stereocentres
R, S, S, R, 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
24254-01-1
SMILES
CC(C=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey
XVPJEGGIGJLDQK-ZRFCQXGJSA-N
InChI
InChI=1S/C22H32O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h12-14,17-20H,4-11H2,1-3H3/t14?,17-,18+,19-,20-,21-,22+/m0/s1

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Names and synonyms

3 names
  • Pregn-4-ene-20-carboxaldehyde, 3-oxo-
  • 3-Oxopregnen-4-ene-20-carboxaldehyde
  • (20RS)-20-Methyl-3-oxopregn-4-en-21-al

Work with 3-Oxopregn-4-ene-20-carboxaldehyde

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(2S)-2-((8S,9S,10R,13S,14S,17R)-10,13-Dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-17-yl)propanal3986-89-8Stereoisomer

Similar compounds

Cholestenone601-57-069 % similar Epitestosterone481-30-168 % similar Testosterone58-22-068 % similar Progesterone57-83-065 % similar (17Beta)-3-Oxoandrost-4-ene-17-carboxylic acid302-97-664 % similar Testosterone 17-acetate1045-69-862 % similar Methyl (17β)-3-oxoandrost-4-ene-17-carboxylate2681-55-262 % similar 11-Deoxycorticosterone64-85-762 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Retinyl acetate127-47-9 4,7,10,13,16,19-Docosahexaenoic acid2091-24-9 Docosahexaenoic acid25167-62-8 Promestriene39219-28-8 Docosahexaenoic acid6217-54-5

Elsewhere

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