베타메타손발러레이트
Betamethasone Valerate
기본 정보
- CAS
2152-44-5- 표준 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- 분자식
- C27H37FO6
- 평균 분자량
- 476.6 g/mol
- 단동위원소 질량
- 476.25741712
개요
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.
이름 및 식별자
- 우선 이름
- 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
- 현지명
- 베타메타손발러레이트
- 영어명
- Betamethasone 17-valerate
- 분자식
- C27H37FO6
- 분자량
- 476.58
이름 및 동의어
BETAMETHASONE VALERATEBetamethasone 17-valerate2152-44-5Valisonebeta-ValBetadermTokudermLuxiqBetatrexDermabetValnacRinderon V
이름 더 보기
베타메타손발러레이트BETNOVATEBETHAMETASONE VALERATEBetoidValison9α-FluoDeviphos
BextasolStanovalDTXSID7022673BettamousseBetamethasone (as valerate)9IFA5XM7R2Betamethasoni valerasNSC-755912
데이터베이스 식별자
- CAS
2152-44-5- PubChem CID
- 16533
- DTXSID
DTXSID7022673- ChEMBL
CHEMBL1497- ChEBI
CHEBI:31277- UNII
- 9IFA5XM7R2
- EC Number
- 218-439-3
- Nikkaji
- J7.337G
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 101 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 34
- 형식 전하
- 0
- 복잡도
- 957
실험 및 물리화학적 성질
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]
물리화학적 성질
- 녹는점
- 183 · 183-184°
- 끓는 점
- 598.9 · 598.9±50.0 °C(Predicted)
- 밀도
- 1.1174 · 1.1174 (estimate)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 물에는 거의 녹지 않으며, 아세톤과 염화메틸렌에는 잘 녹고, 에탄올(96%)에는 녹습니다.
- 산도 계수 (pKa)
- 12.9 · 12.90±0.70(Predicted)
- 물리적 상태
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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.
유해성 정보
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%)
안전 데이터
- wgk
- WGK 2
- rtecs
- TU3835000
- 독성
- mouse,LD50,intraperitoneal,632mg/kg (632mg/kg),Shikoku Igaku Zasshi. Shikoku Medical Journal. Vol. 29, Pg. 153, 1973.
- HS 번호
- 2937229000
- risk_code
- 48
- hazard_code
- Xn
- safety_code
- 22-24/25
- Hazard Classifications
- Repr. 1BSTOT RE 2
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
약리 정보
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.
용도 및 제조
Use ClassificationAnimal Drugs -> FDA Approved Animal Drug Products (Green Book) -> Active Ingredients
상·하류 제품 정보
상류 원료
추가 설명
정의ChEBI: 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.
관련 반응
1건
화합물 노트
불러오는 중…