基本情報
- 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
名称と別名
BETAMETHASONE VALERATEBetamethasone 17-valerate2152-44-5Valisonebeta-ValBetadermTokudermLuxiqBetatrexDermabetValnacRinderon V
名称をさらに表示
BextasolStanovalDTXSID7022673BettamousseBetamethasone (as valerate)9IFA5XM7R2Betamethasoni valerasNSC-755912
データベース識別子
- CAS
2152-44-5- PubChem CID
- 16533
- DTXSID
DTXSID7022673- ChEMBL
CHEMBL1497- ChEBI
CHEBI:31277- UNII
- 9IFA5XM7R2
- EC Number
- 218-439-3
- Nikkaji
- J7.337G
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]
安全と法規制
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%)
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
関連反応
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関連ノート
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