Androsta-1,4,6-triene-3,17-dione

C₁₉H₂₂O₂CAS 633-35-2282.38 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₉H₂₂O₂
Molar mass: 282.38 g/mol
Exact mass: 282.1620 Da
Melting point: 165–166 °C
logP: 3.64Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0
Stereocentres: R, R, S, S, Sin SMILES atom order

Identifiers

CAS number

633-35-2

SMILES

C[C@]12C=CC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12

InChIKey

DKVSUQWCZQBWCP-QAGGRKNESA-N

InChI

InChI=1S/C19H22O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,7,9,11,14-16H,5-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1

Weigh it out

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

Names and synonyms

3 names

δ1,4,6-Androstriene-3,17-dione
1,4,6-Androstatrien-3,17-dione
Androstatrienedione

Work with Androsta-1,4,6-triene-3,17-dione

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

Androsta-1,4-diene-3,17-dione897-06-361 % similar Exemestane107868-30-459 % similar Androstenedione63-05-841 % similar Testolactone968-93-441 % similar 6-Methyleneandrost-4-ene-3,17-dione19457-55-740 % similar Androst-4-ene-3,6,17-trione2243-06-339 % similar Dehydroepiandrosterone53-43-039 % similar Trendione4642-95-939 % similar

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

Same formula

4-(4′-Hexylphenyl)benzoic acid59662-48-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook