3β-Hydroxyandrost-5-en-17-onacetat

3beta-Acetoxyandrost-5-en-17-one

HCID 14709CAS 853-23-6

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Grundinformationen

Standard-SMILES: CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: NCMZQTLCXHGLOK-ZKHIMWLXSA-N
Summenformel: C21H30O3
Durchschnittliche Molmasse: 330,5 g/mol
Monoisotopische Masse: 330,21949481

Namen und Bezeichner

Bevorzugter Name: 3beta-Acetoxyandrost-5-en-17-one
IUPAC: [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
Lokaler Name: 3β-Hydroxyandrost-5-en-17-onacetat
Englischer Name: Dehydroepiandrosterone acetate
Summenformel: C21H30O3
Molmasse: 330.47

Namen und Synonyme

Dehydroepiandrosterone acetate853-23-63beta-acetoxyandrost-5-en-17-one45751H45MYRefChem:505556Prasterone acetateDehydroisoandrosterone 3-acetateDehydroisoandrosterone acetateDhea acetateDehydroepiandrosterone 3-acetatetrans-Dehydroandrosterone acetateAndrost-5-en-17-one, 3-(acetyloxy)-, (3b)-

Weitere Namen anzeigen

3β-Acetoxyandrost-5-en-17-one3b-Hydroxy-5-androstene-17-one acetate3-β-acetoxy-5-androsten-17-one3BETA-ACETOXY-5-ANDROSTEN-17-ONEDHEA Acetate (Prasterone acetate)DHA, (10,13-DIMETHYL-17-OXO-1,2,3,4,7,8,9,11,12,14,15,16-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-3-YL) ACETATEskf2847

3beta-Acetoxy-5-androstene-17-one[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate17-Oxoandrost-5-en-3beta-yl acetateDehydroisoandosterone 3-acetateDTXSID3020380Androstenolone acetate(3beta)-17-oxoandrost-5-en-3-yl acetate(3S,8R,9S,10R,13S,14S)-10,13-Dimethyl-17-oxo-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate

Datenbank-Bezeichner

CAS: 853-23-6
PubChem CID: 14709
DTXSID: DTXSID3020380
ChEMBL: CHEMBL1480686
ChEBI: CHEBI:135410
UNII: 45751H45MY
EC Number: 212-714-1
Nikkaji: J22.729C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,8
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 24
Formalladung: 0
Komplexität: 606

Physikochemische Eigenschaften

Schmelzpunkt: 168 · 168-170 °C(lit.)
Siedepunkt: 407.89 °C · 407.89°C (rough estimate)
Dichte: 1.0998 · 1.0998 (rough estimate)
Dampfdruck: 0 Pa · 0Pa at 20℃
Brechungsindex: 1.5192 · 1.5192 (estimate)
storage temp.: Refrigerator
Löslichkeit: Chloroform, DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
Farbe: White to Off-White
Wasserlöslichkeit: 11.5 mg/L · 11.5mg/L(temperature not stated)
InChI: InChI=1/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3/t15-,16-,17-,18-,20-,21-/s3
InChIKey: NCMZQTLCXHGLOK-KJBVPOJVSA-N
SMILES: C[C@]12CC[C@H](OC(=O)C)CC1=CC[C@@]1([H])[C@]3([H])CCC(=O)[C@@]3(C)CC[C@]21[H] |&1:1,4,13,15,21,25,r|
LogP: 5.1 at · 5.1 at 20℃
CAS Datenbank: 853 · 853-23-6

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (75%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (75%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H351 (79.2%): Suspected of causing cancer [Warning Carcinogenicity]；H360 (16.7%): May damage fertility or the unborn child [Danger Reproductive toxicity]；H361 (79.2%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]

P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 24 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.