(17Beta)-3-Oxoandrost-4-ene-17-carboxylic acid

C20H28O3CAS 302-97-6316.44 g/mol

Open in Covalent MOL file
OOOH
AlkeneCarboxylic acidKetone

Properties

Molecular formula
C20H28O3
Molar mass
316.44 g/mol
Exact mass
316.2038 Da
Melting point
260 °C
logP
4.22Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1
Stereocentres
S, S, S, R, S, Sin SMILES atom order

Hazards

Warning
Health Hazard (GHS08)

Harmonised EU classification (CLP Annex VI, index 607-518-00-1), via PubChem.

Precautionary statements

P203, P273, P280, P318, P405, P501

Identifiers

CAS number
302-97-6
SMILES
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O
InChIKey
YQACAXHKQZCEOI-UDCWSGSHSA-N
InChI
InChI=1S/C20H28O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h11,14-17H,3-10H2,1-2H3,(H,22,23)/t14-,15-,16-,17+,19-,20-/m0/s1

Weigh it out

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

Names and synonyms

14 names · show all
  • (17β)-3-Oxoandrost-4-ene-17-carboxylic acid
  • Androst-4-ene-17-carboxylic acid, 3-oxo-, (17β)-
  • Androst-4-ene-17β-carboxylic acid, 3-oxo-
  • Etienic acid
  • 3-Oxoandrost-4-ene-17β-carboxylic acid
  • 17β-Carboxyandrost-4-en-3-one
  • Testosterone-17β-carboxylic acid
  • L 552.803
  • AL 3793
  • AD-Acid
  • NSC 226121
  • CC 14837
  • SKF 106224
  • 3-Carbonyl-4-androstene-17β-carboxylic acid

Work with (17Beta)-3-Oxoandrost-4-ene-17-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

Progesterone57-83-078 % similar 11-Deoxycorticosterone64-85-774 % similar Epitestosterone481-30-171 % similar Testosterone58-22-071 % similar Methyl (17β)-3-oxoandrost-4-ene-17-carboxylate2681-55-271 % similar Deoxycorticosterone acetate56-47-365 % similar 3-Oxopregn-4-ene-20-carboxaldehyde24254-01-164 % similar (2S)-2-((8S,9S,10R,13S,14S,17R)-10,13-Dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-17-yl)propanal3986-89-864 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Nandrolone acetate1425-10-1 Gestonorone2137-18-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook