chempirical

(4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-dimethyl-2-oxohexadecahydro-1H-indeno[5,4-f]quinoline-7-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

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
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

11 names
  • 3-Oxo-4-aza-5α-androstane-17β-carboxylic acid
  • 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 (4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-dimethyl-2-oxohexadecahydro-1H-indeno[5,4-f]quinoline-7-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 (17Beta)-3-Oxoandrost-4-ene-17-carboxylic acid302-97-651 % similar 5Alpha-Dihydroprogesterone566-65-445 % similar 3α-Hydroxy-5α-pregnan-20-one516-54-142 % similar Isopregnanolone516-55-242 % similar Finasteride98319-26-741 % similar Dihydroproscar98319-24-540 % similar Dihydrotestosterone521-18-639 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook