3-Oxopregn-4-ene-20-carboxaldehyde

C₂₂H₃₂O₂CAS 24254-01-1328.50 g/mol

Open in Covalent MOL file

Aldehyde Alkene Ketone

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 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2
Stereocentres: R, S, S, R, S, Sin SMILES atom order

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

Weigh it out

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

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

Similar compounds

Epitestosterone481-30-168 % similar Testosterone58-22-068 % similar Progesterone57-83-065 % similar (17β)-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 Testosterone isocaproate15262-86-962 % 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 Promestriene39219-28-8 Docosahexaenoic acid6217-54-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook