19-Oxoandrostenedione

HCID 92854CAS 968-49-0

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Basic information

Standard SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C=O)[C@@H]1CCC2=O
InChIKey: XRCFMDPVHKVRDJ-BGJMDTOESA-N
Molecular formula: C19H24O3
Average molar mass: 300.4 g/mol
Monoisotopic mass: 300.17254462

Names & identifiers

Preferred name: 19-Oxoandrostenedione
IUPAC: (8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
English name: 19-Aldoandrostenedione
Molecular formula: C19H24O3
Molecular weight: 300.39

Names & synonyms

19-Aldoandrostenedione19-Oxoandrostenedione968-49-03,17-dioxoandrost-4-en-19-al19-Oxoandrostendione4-Androstene-3,17-dione-19-al19-Oxo-delta(4) androstene-3,17-dione19-Oxoandrost-4-ene-3,17-dione19-Aldehydo-4-androstene-3,17-dione19-Keto-delta(4) androstene-3,17-dioneX07F7694NWNSC-76985

Show more names

4-ANDROSTEN-3,17,19-TRIONE4-ANDROSTEN-19-AL-3,17-DIONE4-ANDROSTEN-3,17-DIONE 19-ALDEHYDE(8R,9S,10S,13S,14S)-3,17-diketo-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

Androst-4-en-19-al, 3,17-dioxo-CHEBI:799DTXSID00242509RefChem:908302DTXCID80165000(8R,9S,10S,13S,14S)-13-Methyl-3,17-dioxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde19-Aldoandrost-4-ene-3,17-dione(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

Database identifiers

CAS: 968-49-0
PubChem CID: 92854
DTXSID: DTXSID00242509
ChEMBL: CHEMBL5280521
ChEBI: CHEBI:799
UNII: X07F7694NW
Nikkaji: J101.998H

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 51.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 22
Formal charge: 0
Complexity: 589

Physicochemical properties

Melting point: 129 · 129-133 °C
Boiling point: 471.3 · 471.3±45.0 °C(Predicted)
Density: 1.18 · 1.18±0.1 g/cm3(Predicted)
storage temp.: 0 · Store at 0-8 °C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
color: White to Off-White
FDA UNII: 7 F7694NW · X07F7694NW
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501

Chemistry & industry

Applications

Uses19-Aldoandrostenedione, is the metabolite of Androstenedione (A637550), a Testosterone (T155000) precursor and metabolite with androgenic activity.