chempirical

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

C20H28O3CAS 302-97-6316.44 g/mol

Open in Covalent MOL file
OOHO
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

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

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