吉草酸ベタメタゾン
Betamethasone Valerate
基本情報
- CAS
2152-44-5- 標準SMILES
CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C- InChIKey
SNHRLVCMMWUAJD-SUYDQAKGSA-N- 分子式
- C27H37FO6
- 平均分子量
- 476.6 g/mol
- 単同位体質量
- 476.25741712
概要
Betamethasone valerate is a steroid ester that is betamethasone in which the hydroxy group at the 17alpha position has been converted to the corresponding pentanoate ester. It has a role as an anti-inflammatory drug. It is a primary alpha-hydroxy ketone, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a steroid ester, a fluorinated steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It is functionally related to a betamethasone.
名称と識別子
- 優先名称
- Betamethasone Valerate
- IUPAC
- [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
- 現地名
- 吉草酸ベタメタゾン
- 英語名
- Betamethasone 17-valerate
- 分子式
- C27H37FO6
- 分子量
- 476.58
名称と別名
BETAMETHASONE VALERATEBetamethasone 17-valerate2152-44-5Valisonebeta-ValBetadermTokudermLuxiqBetatrexDermabetValnacRinderon V
名称をさらに表示
9-フルオロ-11β,17,21-トリヒドロキシ-16β-メチルプレグナ-1,4-ジエン-3,20-ジオン17-バレラートデルモゾールベトノバテアットベクトミランベトノバートセレストデルム9-フルオロ-11β,21-ジヒドロキシ-16β-メチル-17-[(1-オキソペンチル)オキシ]プレグナ-1,4-ジエン-3,20-ジオンイジロンVバリソンケリグロールトクダームカラミラデロンVベタメタソンバレラートベタメタゾンバレラートベトネベートベトネソールVリンデロン吉草酸ベタメタソン吉草酸ベタメタゾンリンデロンVBETNOVATEBETHAMETASONE VALERATEBetoidValison9α-FluoDeviphos
BextasolStanovalDTXSID7022673BettamousseBetamethasone (as valerate)9IFA5XM7R2Betamethasoni valerasNSC-755912
物性
構造計算による物性
- XLogP
- 3.6
- 極性表面積
- 101 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 7
- 回転可能結合数
- 7
- 重原子数
- 34
- 形式電荷
- 0
- 複雑度
- 957
実験および物理化学的性質
DrugsPharmaceuticals -> Dermatologicals -> Corticosteroids, dermatological preparations
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
Animal DrugsActive Ingredients (Betamethasone Valerate) -> FDA Greenbook
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section
215.5 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID7022673]
214 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
物理化学的性質
- 融点
- 183 · 183-184°
- 比旋光度
- 77 ° · D +77° (dioxane)
- 沸点
- 598.9 · 598.9±50.0 °C(Predicted)
- 比重(密度)
- 1.1174 · 1.1174 (estimate)
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 96 · 水にほとんど溶けず、アセトン、ジクロロメタンに溶けやすく、エタノール（96％）に溶ける。
- 酸解離定数(Pka)
- 12.9 · 12.90±0.70(Predicted)
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
H330 (35.6%): Fatal if inhaled [Danger Acute toxicity, inhalation]
P203, P260, P264, P270, P271, P273, P280, P284, P304+P340, P316, P318, P319, P320, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 146 reports by companies from 21 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory InformationBetamethasone valerate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Pregna-1,4-diene-3,20-dione, 9-fluoro-11,21-dihydroxy-16-methyl-17-[(1-oxopentyl)oxy]-, (11.beta.,16.beta.)-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 2 (35.6%)
安全データ
- wgk
- WGK 2
- rtecs
- TU3835000
- 毒性
- mouse,LD50,intraperitoneal,632mg/kg (632mg/kg),Shikoku Igaku Zasshi. Shikoku Medical Journal. Vol. 29, Pg. 153, 1973.
- hs_code
- 2937229000
- risk_code
- 48
- hazard_code
- Xn
- safety_code
- 22-24/25
- Hazard Classifications
- Repr. 1BSTOT RE 2
- ストレージクラス
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
化学と産業
薬理情報
FDA Pharmacological Classification
BETAMETHASONE VALERATE
Corticosteroid Hormone Receptor Agonists [MoA]; Corticosteroid [EPC]
BETAMETHASONE VALERATE FOAM
Corticosteroid [EPC]; Corticosteroid Hormone Receptor Agonists [MoA]
MeSH Pharmacological Classification
Substances that reduce or suppress INFLAMMATION.
A group of CORTICOSTEROIDS that affect carbohydrate metabolism (GLUCONEOGENESIS, liver glycogen deposition, elevation of BLOOD SUGAR), inhibit ADRENOCORTICOTROPIC HORMONE secretion, and possess pronounced anti-inflammatory activity. They also play a role in fat and protein metabolism, maintenance of arterial blood pressure, alteration of the connective tissue response to injury, reduction in the number of circulating lymphocytes, and functioning of the central nervous system.
用途と製造
Use ClassificationAnimal Drugs -> FDA Approved Animal Drug Products (Green Book) -> Active Ingredients
応用分野
用途薬理研究用。
用途副腎皮質ホルモン剤です。糖 質コルチコイドの 16α 位にメチル基が付加 することで、電解質作用抑制作用を示します。 鉱質コルチコイド作用を弱めた性質を有して います。
用途副腎皮質ホルモン剤です。糖 質コルチコイドの 16α 位にメチル基が付加 することで、電解質作用抑制作用を示します。 鉱質コルチコイド作用を弱めた性質を有して います。
上流・下流製品情報
上流原料
補足説明
ChEBI: Betamethasone valerate is a steroid ester that is betamethasone in which the hydroxy group at the 17alpha position has been converted to the corresponding pentanoate ester. It has a role as an anti-inflammatory drug. It is a steroid ester, a 20-oxo steroid, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone. It is functionally related to a betamethasone.
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