6-Methyleneandrost-4-ene-3,17-dione

C₂₀H₂₆O₂CAS 19457-55-7298.43 g/mol

Open in Covalent MOL file

Alkene Ketone

Properties

Molecular formula: C₂₀H₂₆O₂
Molar mass: 298.43 g/mol
Exact mass: 298.1933 Da
Melting point: 163–165 °C
logP: 4.25Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0
Stereocentres: R, S, S, S, Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers
H361 Suspected of damaging fertility or the unborn child100% of notifiers

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

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

19457-55-7

SMILES

C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12

InChIKey

KQRGETZTRARSMA-DAELLWKTSA-N

InChI

InChI=1S/C20H26O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h11,14-16H,1,4-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1

Weigh it out

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

Names and synonyms

2 names

Androst-4-ene-3,17-dione, 6-methylene-
6-Methyleneandrost-4-en-3,17-dione

Work with 6-Methyleneandrost-4-ene-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

Androst-4-ene-3,6,17-trione2243-06-375 % similar Exemestane107868-30-463 % similar Androstenedione63-05-862 % similar (+)-Estr-4-ene-3,17-dione734-32-752 % similar 19-Hydroxyandrostenedione510-64-552 % similar Adrenosterone382-45-649 % similar Guggulsterone39025-23-547 % similar Guggulsterone95975-55-647 % similar

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

Same formula

Norethindrone68-22-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook