基本情報
- CAS
3986-89-8- 標準SMILES
C[C@H](C=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
XVPJEGGIGJLDQK-HOFZUOGSSA-N- 分子式
- C22H32O2
- 平均分子量
- 328.5 g/mol
- 単同位体質量
- 328.24023026
名称と識別子
- 優先名称
- (2S)-2-((8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-17-yl)propanal
- IUPAC
- (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
- 現地名
- 3-オキソ-4-プレグネン-20β-アルデヒド
- 英語名
- BISNORCHOLENALDEHYDE
- 分子式
- C22H32O2
- 分子量
- 328.49
名称と別名
(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal(2S)-2-((8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-17-yl)propanalRefChem:398070861-038-9bisnorcholenaldehyde3986-89-8PROGESTERONE IMPURITY 24(S)-2-((8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propanal(20S)-3-oxopregn-4-ene-20-carboxaldehydeMFCD18429079Progesterone EP Impurity I (S-Isomer)(S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-Dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
名称をさらに表示
(20S)-3-オキソ-20-メチルプレグナ-4-エン-21-アール(20S)-20-ホルミルプレグナ-4-エン-3-オン(20S)-3-オキソ-23,24-ジノルコラ-4-エン-22-アール23,24-ジノルコラ-4-エン-3,22-ジオン(20S)-3-オキソプレグナ-4-エン-20-カルボアルデヒド
物性
構造計算による物性
- XLogP
- 4.6
- 極性表面積
- 34.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 2
- 重原子数
- 24
- 形式電荷
- 0
- 複雑度
- 591
物理化学的性質
- 融点
- 159 · 159-160 °C
- 沸点
- 459.4 · 459.4±14.0 °C(Predicted)
- 比重(密度)
- 1.07 · 1.07±0.1 g/cm3(Predicted)
- 溶解性
- Chloroform (Slightly), Dichloromethane (Slightly), Methanol (Slightly)
- 外見
- Solid
- 色
- White to Off-White
- InChI
- InChI=1S/C22H32O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h12-14,17-20H,4-11H2,1-3H3/t14-,17+,18-,19+,20+,21+,22-/m1/s1
- InChIKey
- XVPJEGGIGJLDQK-HOFZUOGSSA-N
- SMILES
- C1(=O)C=C2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)[C@@H]([C@@H](C=O)C)CC3)CC2
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]；H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity]；H362 (100%): 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 2 reports by companies from 1 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
Regulatory InformationStatus: Active Update: 02-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/32089
Hazard Classes and CategoriesCarc. 2 (100%)；Repr. 1A (100%)；Lact. (100%)
法規制情報
Regulatory InformationStatus: Active Update: 02-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/32089
安全データ
- 危険有害性情報
- コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H351
化学と産業
応用分野
説明Androstenedione is the main product after phytosterol fermentation by Mycobacteria. Bisnorcholenaldehyde (BA; 3-Oxopregn-4-ene-20-carboxaldehyde) is one of the by-products produced during fermentation. Bisnorcholenaldehyde is an essential intermediate in the production of progesterone, which is used to treat threatened abortion or habitual abortion disease caused by luteal insufficiency. It is a precursor of androgen, estrogen, glucocorticoid and intermediates of steroid hormone synthesis[1]. In addition, BA is used in magnetic-based graphene composites with steroidal diamine dimer as a potential drug in hyperthermia cancer therapy.
使用Bisnorcholenaldehyde is hydrocarbon derivatives and can be used as reference materials for medical impurities.
上流・下流製品情報
下流製品
サプライヤー33 社
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
上海科骊科生物技术有限公司021-34975789 18721102763
Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [email protected]
济南启源生物科技有限公司18766124282; 18766124282 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
関連反応
3 件
化合物ノート
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