16α,17-ジヒドロキシプロゲステロン
Algestone
基本情報
- CAS
595-77-7- 標準SMILES
CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C- InChIKey
CXDWHYOBSJTRJU-SRWWVFQWSA-N- 分子式
- C21H30O4
- 平均分子量
- 346.5 g/mol
- 単同位体質量
- 346.21440943
概要
Algestone is a C21-steroid that is pregn-4-ene substituted by oxo groups at position 3 and 20 and hydroxy groups at positions 16 and 17. It has a role as a progestin. It is a tertiary alpha-hydroxy ketone, a 16alpha-hydroxy steroid, a 17-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a C21-steroid. It derives from a hydride of a pregnane.
名称と識別子
- 優先名称
- Algestone
- IUPAC
- (8R,9S,10R,13S,14S,16R,17S)-17-acetyl-16,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
- 現地名
- 16α,17-ジヒドロキシプロゲステロン
- 英語名
- Algestone
- 分子式
- C21H30O4
- 分子量
- 346.46
名称と別名
ALGESTONEAlphasone595-77-716alpha,17-Dihydroxypregn-4-ene-3,20-dioneAlgestonaAlgestonum3JEB53B3WTCHEBI:763DTXSID40208200Pregn-4-ene-3,20-dione, 16,17-dihydroxy-, (16alpha)-16ALPHA,17-DIHYDROXYPROGESTERONERefChem:110683
名称をさらに表示
16α,17α-ジヒドロキシプレグナ-4-エン-3,20-ジオン16α,17α-ジヒドロキシプロゲステロンアルファソン16α,17-ジヒドロキシプロゲステロン16α,17-ジヒドロキシプレグナ-4-エン-3,20-ジオンアルゲストン(1S,2R,3aS,3bR,9aR,9bS,11aS)-1-アセチル-1,2-ジヒドロキシ-9a,11a-ジメチル-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-7-オンALGESONEAlfasoneAlgeston7α-Methylestrone16α,17-Dihydroxyprogesterone16a,17a-dihydroxyprogesterone4-Pregnen-16α,17α-diol-3,20-dione
(16alpha)-16,17-dihydroxypregn-4-ene-3,20-dione16 alpha,17-Dihydroxypregn-4-ene-3,20-dioneDTXCID201306914-PREGNENE-16ALPHA,17ALPHA-DIOL-3,20-DIONE209-869-2DihydroxyprogesteroneAlgestone [INN](8R,9S,10R,13S,14S,16R,17S)-17-acetyl-16,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
物性
構造計算による物性
- XLogP
- 2.7
- 極性表面積
- 74.6 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 4
- 回転可能結合数
- 1
- 重原子数
- 25
- 形式電荷
- 0
- 複雑度
- 667
実験および物理化学的性質
LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
Endocrine DisruptorsPotential endocrine disrupting compound
物理化学的性質
- 融点
- 225 ° · 225°
- 比旋光度
- 22 · D22 +95° (c = 0.81 in CHCl3)
- 沸点
- 503.4 · 503.4±50.0 °C(Predicted)
- 比重(密度)
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- 貯蔵温度
- Refrigerator
- 溶解性
- クロロホルム（微量）、DMSO（微量）、メタノール（微量、加温）
- 外見
- 個体
- 酸解離定数(Pka)
- 12.5 · 12.50±0.70(Predicted)
- 色
- ホワイトからオフホワイト
- InChI
- InChI=1/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/s3
- InChIKey
- CXDWHYOBSJTRJU-RBGHNXGKNA-N
- SMILES
- [C@]12(C)CC[C@]3([H])[C@@]4(C)CCC(=O)C=C4CC[C@@]3([H])[C@]1([H])C[C@@H](O)[C@]2(O)C(=O)C |&1:0,4,6,16,18,21,23,r|
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
H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, 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.
危険有害性情報
Regulatory InformationREACH registered substance: Algestone (EC: 209-869-2)
Other Safety InformationIMAP assessments - Pregn-4-ene-3,20-dione, 16,17-dihydroxy-, (16.alpha.)-: Human health tier I assessment
Hazard Classes and CategoriesAquatic Chronic 2 (100%)
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 H411
化学と産業
薬理情報
MeSH Pharmacological Classification
Oral contraceptives which owe their effectiveness to hormonal preparations.
Oral contraceptives which owe their effectiveness to synthetic preparations.
Compounds that interact with PROGESTERONE RECEPTORS in target tissues to bring about the effects similar to those of PROGESTERONE. Primary actions of progestins, including natural and synthetic steroids, are on the UTERUS and the MAMMARY GLAND in preparation for and in maintenance of PREGNANCY.
応用分野
使用Algestone is a pregnane steroid, its acetonide is used as anti-inflammatory drug (topical) and combination with enanthate as injectable contraceptive.
上流・下流製品情報
下流製品
補足説明
定義ChEBI: A C21-steroid that is pregn-4-ene substituted by oxo groups at position 3 and 20 and hydroxy groups at positions 16 and 17.
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
読み込み中…