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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

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 1-Testosterone65-06-544 % similar 3α-Hydroxy-5α-pregnan-20-one516-54-139 % similar Isopregnanolone516-55-239 % similar 5α-Dihydroprogesterone566-65-437 % 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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