19-ヒドロキシアンドロスタ-4-エン-3,17-ジオン

19-Hydroxyandrostenedione

HCID 252379CAS 510-64-5

部分構造検索類似構造を探す

基本情報

標準SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CCC2=O
InChIKey: XGUHPTGEXRHMQQ-BGJMDTOESA-N
分子式: C19H26O3
平均分子量: 302.4 g/mol
単同位体質量: 302.18819469

名称と識別子

優先名称: 19-Hydroxyandrostenedione
IUPAC: (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
現地名: 19-ヒドロキシアンドロスタ-4-エン-3,17-ジオン
英語名: 19-HYDROXY-4-ANDROSTENE-3,17-DIONE
分子式: C19H26O3
分子量: 302.41

名称と別名

19-Hydroxyandrost-4-ene-3,17-dione510-64-519-Hydroxy-4-androstene-3,17-dione19-HydroxyandrostenedioneAndrost-4-ene-3,17-dione, 19-hydroxy-NSC-74233A546CQ058419-HAEDJ117.011BCHEBI:27576DTXSID80199007C05290

名称をさらに表示

19-ヒドロキシアンドロステンジオン19-ヒドロキシアンドロスタ-4-エン-3,17-ジオン19-ヒドロキシアンドロスト-4-エン-3,17-ジオン(3aS,3bR,9aS,9bS,11aS)-9a-(ヒドロキシメチル)-11a-メチル-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-1,7-ジオン19-hydroxy-4-AndrostenedioneNSC 7423NSC 74233Dienogest Impurity 1Hydroxy-4-androsten-3Dienogest Impurity 16

RefChem:437595DTXCID70121498208-116-519-Hydroxyandrostendione4-Androsten-19-ol-3,17-dione(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione4-Androstene-3,17-dione-19-ol19-Hydroxyandrost-4-enedione

データベース識別子

CAS: 510-64-5、61342-08-3
PubChem CID: 252379
ChEMBL: CHEMBL4517318
ChEBI: CHEBI:27576
UNII: A546CQ0584
EC Number: 208-116-5
Nikkaji: J117.011B

物性

構造計算による物性

XLogP: 1.5
極性表面積: 54.4 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 22
形式電荷: 0
複雑度: 563

実験および物理化学的性質

Physical DescriptionSolid

物理化学的性質

融点: 168 · 168-169 °C(lit.)
沸点: 485.4 · 485.4±45.0 °C(Predicted)
比重(密度): 1.19 · 1.19±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · Sealed in dry,Store in freezer, under -20°C
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 14.9 · 14.90±0.10(Predicted)
色: オフホワイトからペールイエロー
BRN: 2567249 · 2567249
InChI: InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1
InChIKey: XGUHPTGEXRHMQQ-BGJMDTOESA-N
SMILES: C1(=O)C=C2[C@](CO)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)C(=O)CC3)CC2
CAS データベース: 510 · 510-64-5(CAS DataBase Reference)
NISTの化学物質情報: 19 · 19-Hydroxyandrost-4-ene-3,17-dione(510-64-5)

化学的性質

化学的特性Off-White Solid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H351 (15.2%): Suspected of causing cancer [Warning Carcinogenicity]；H360 (15.2%): May damage fertility or the unborn child [Danger Reproductive toxicity]；H361 (84.8%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]；H362 (15.2%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation]

P203, P260, P263, P264, P270, P280, P318, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 4 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.

危険有害性情報

Hazard Classes and CategoriesCarc. 2 (15.2%)；Repr. 1A (15.2%)；Repr. 2 (84.8%)；Lact. (15.2%)

安全データ

wgk: 3
hs_code: 29372900
risk_code: 36/37/38-63
hazard_code: Xi,Xn
safety_code: 22-24/25-36/37/39-27-26-36/37

化学と産業

薬理情報

Tissue LocationsPlacenta；Testis

Cellular LocationsExtracellular；Membrane

Metabolite Pathways17-Beta Hydroxysteroid Dehydrogenase III Deficiency；Androgen and Estrogen Metabolism；Androstenedione Metabolism；Aromatase deficiency

調製方法 · 1 件

純化方法Recrystallise 19-hydroxy-4-androsten-3,17-dione from Me2CO/hexane or Et2O/hexane. It has UV with max at 242nm in EtOH or MeOH. The 19-acetoxy derivative has [] 26D +185o (CHCl3) and max 237.5nm in EtOH. [Ehrenstein & Dünnenberger J Org Chem 21 774 1956, Beilstein 8 IV2162.]