(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
OHOONH
AmideCarboxylic acidLactam

Properties

Molecular formula
C19H29NO3
Molar mass
319.45 g/mol
Exact mass
319.2147 Da
Melting point
above 308 °C
logP
3.21Crippen estimate
Polar surface area
66.4 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1
Stereocentres
S, S, S, S, S, R, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)Health Hazard (GHS08)

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P270, P273, P280, P301+P317, P318, P319, P330, P405, P501

Identifiers

CAS number
103335-55-3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)O)CC[C@@H]4[C@@]3(CCC(=O)N4)C
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
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 3.93 (td, J = 7.0, 5.0 Hz, 1H), 2.54 (t, J = 7.0 Hz, 1H), 2.34 (t, J = 7.0 Hz, 2H), 1.81 (q, J = 7.0 Hz, 2H), 1.80 (t, J = 7.0 Hz, 2H), 1.71 (q, J = 7.0 Hz, 2H), 1.51 (m, J = 7.0 Hz, 1H), 1.51 (m, J = 7.0 Hz, 2H), 1.43 (m, J = 7.0 Hz, 2H), 1.43 (m, J = 7.0 Hz, 2H), 1.43 (m, J = 7.0 Hz, 1H), 1.43 (m, J = 7.0 Hz, 1H), 1.43 (m, J = 7.0 Hz, 2H), 0.86 (s, 3H), 0.86 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 183.0, 172.9, 65.9, 62.9, 61.8, 59.9, 55.8, 53.8, 50.9, 38.9, 34.0, 30.9, 29.9, 29.5, 28.9, 28.8, 24.8, 19.4, 17.0.
[M + H]+
[M + H]+ Calcd for C19H30NO3 320.2220
[M + Na]+
[M + Na]+ Calcd for C19H29NNaO3 342.2040
[M − H]−
[M − H]− Calcd for C19H28NO3 318.2075
Elemental analysis
Anal. Calcd for C19H29NO3: C, 71.44; H, 9.15; N, 4.38.

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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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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