chempirical

3-Oxo-4-aza-5α-androstane-17β-carboxylic acid

C19H29NO3CAS 103335-55-3319.45 g/mol

Open in Covalent MOL file
ONHOHO
Carboxylic acid

Properties

Molecular formula
C19H29NO3
Molar mass
319.45 g/mol
Exact mass
319.2147 Da
Melting point
above 308 °C
logP
4.05Crippen 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
103335-55-3
SMILES
C[C@]12CCC(O)=N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)O)CC[C@@H]12
InChIKey
MJXIPHMGYJXKLJ-MLGOENBGSA-N
InChI
InChI=1S/C19H29NO3/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/h11-15H,3-10H2,1-2H3,(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

10 names
  • 1H-Indeno[5,4-f]quinoline-7-carboxylic acid, hexadecahydro-4a,6a-dimethyl-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS,11aR)-
  • 4-Azaandrostane-17-carboxylic acid, 3-oxo-, (5α,17β)-
  • (4aR,4bS,6aS,7S,9aS,9bS,11aR)-Hexadecahydro-4a,6a-dimethyl-2-oxo-1H-indeno[5,4-f]quinoline-7-carboxylic acid
  • 1H-Indeno[5,4-f]quinoline-7-carboxylic acid, hexadecahydro-4a,6a-dimethyl-2-oxo-, [4aR-(4aα,4bβ,6aα,7α,9aβ,9bα,11aβ)]-
  • 4-Aza-3-oxo-5α-androstane-17β-carboxylic acid
  • 3-Oxo-4-aza-5α-androstan-17β-carboxylic acid
  • 4-Aza-3-oxo-androstane-17β-carboxylic acid
  • 3-Oxo-4-aza-5α-androstane-17-carboxylic acid
  • (5α,17β)-3-Oxo-4-aza-5α-androstane-17-carboxylic acid
  • (5α,17β)-3-Oxo-4-azaandrostane-17-carboxylic acid

Work with 3-Oxo-4-aza-5α-androstane-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

3-Oxo-4-aza-5α-androst-1-ene-17β-carboxylic acid104239-97-660 % similar (17β)-3-Oxoandrost-4-ene-17-carboxylic acid302-97-651 % similar 5α-Dihydroprogesterone566-65-445 % similar 3α-Hydroxy-5α-pregnan-20-one516-54-142 % similar Isopregnanolone516-55-242 % similar Finasteride98319-26-741 % similar Dihydrotestosterone521-18-639 % similar 11-Deoxycorticosterone64-85-738 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook