chempirical

3-Oxo-4-aza-5α-androst-1-ene-17β-carboxylic acid

C19H27NO3CAS 104239-97-6317.43 g/mol

Open in Covalent MOL file
ONHOHO
AlkeneCarboxylic acid

Properties

Molecular formula
C19H27NO3
Molar mass
317.43 g/mol
Exact mass
317.1991 Da
Melting point
295–297 °C
logP
3.82Crippen estimate
Polar surface area
69.9 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1
Stereocentres
R, R, S, S, S, S, Sin SMILES atom order

Identifiers

CAS number
104239-97-6
SMILES
C[C@]12C=CC(O)=N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)O)CC[C@@H]12
InChIKey
FDESQZBVTKLIQN-MLGOENBGSA-N
InChI
InChI=1S/C19H27NO3/c1-18-9-7-13-11(12(18)4-5-14(18)17(22)23)3-6-15-19(13,2)10-8-16(21)20-15/h8,10-15H,3-7,9H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,13-,14+,15+,18-,19+/m0/s1

Weigh it out

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

Names and synonyms

6 names
  • 1H-Indeno[5,4-f]quinoline-7-carboxylic acid, 2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS,11aR)-
  • 4-Azaandrost-1-ene-17-carboxylic acid, 3-oxo-, (5α,17β)-
  • (4aR,4bS,6aS,7S,9aS,9bS,11aR)-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-Tetradecahydro-4a,6a-dimethyl-2-oxo-1H-indeno[5,4-f]quinoline-7-carboxylic acid
  • 1H-Indeno[5,4-f]quinoline-7-carboxylic acid, 2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-, [4aR-(4aα,4bβ,6aα,7α,9aβ,9bα,11aβ)]-
  • 3-Oxo-4-aza-5α-androst-1-ene-17-carboxylic acid
  • (5α,17β)-N-[(2,5-Bis(trifluoromethyl)-phenyl]-3-oxo-4-aza-5-androst-1-ene-17-carboxylic acid

Work with 3-Oxo-4-aza-5α-androst-1-ene-17β-carboxylic acid

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

Finasteride98319-26-772 % similar 3-Oxo-4-aza-5α-androstane-17β-carboxylic acid103335-55-360 % similar Dutasteride164656-23-957 % similar (17β)-3-Oxoandrost-4-ene-17-carboxylic acid302-97-647 % similar 3α-Hydroxy-5α-pregnan-20-one516-54-139 % similar Isopregnanolone516-55-239 % similar 5α-Dihydroprogesterone566-65-437 % similar 5α-Androst-1-ene-3β,17β-diol5323-27-335 % similar

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

Same formula

(3R,11Br)-1,3,4,6,7,11B-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[A]quinolizin-2-one1026016-83-0 Nateglinide105816-04-4 (±)-Tetrabenazine58-46-8

Elsewhere

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