trans-(1R,3S,5Z)-5-[(2E)-2-[(1R)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;hydrate
기본 정보
- CAS
147657-22-5- 표준 SMILES
C=C1/C(=C\C=C2/CCCC3(C)C2CC[C@@H]3[C@H](C)/C=C/[C@@H](O)C2CC2)C[C@@H](O)C[C@@H]1O.O- InChIKey
XBKHACNRWFKJNC-KFQPEFPWSA-N- 분자식
- C27H42O4
- 평균 분자량
- 430.6 g/mol
- 단동위원소 질량
- 430.30830982
이름 및 식별자
- 우선 이름
- trans-(1R,3S,5Z)-5-[(2E)-2-[(1R)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;hydrate
- IUPAC
- trans-(1R,3S,5Z)-5-[(2E)-2-[(1R)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;hydrate
- 영어명
- Calcipotriol Monohydrate
- 분자식
- C27H42O4
- 분자량
- 430.63
이름 및 동의어
147657-22-5Calcipotriol monohydrate CRSCalcipotriol mCarbotriol monohydrateCALCIPOTRIOL MONOHYDRATECalcipotriol monohydrate 98%Calcipotriol monohydrate - Bio-X ?Calcipotriol monohydrate, 10 mM in DMSOCalcipotriol (Calcipotriene) Monohydrate(5Z,7E,22E,24S)-24-Cyclopropyl-9,10-secochola-5,7,10(19),22-tetraene-1α,3β,24-triol(1R,3S,Z)-5-(2-((1R,3aS,7aR,E)-1-((2R,5S,E)-5-cyclopropyl-5-hydroxypent-3-en-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol hydrate
데이터베이스 식별자
- CAS
147657-22-5- PubChem CID
- 176519906
- EC Number
- 688-122-6
물성
구조 계산 물성
- 극성 표면적
- 61.7 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 743
물리화학적 성질
- 저장 조건
- 4 °C, · 4°C, protect from light, stored under nitrogen,unstable in solution, ready to use.
- 용해도
- 물에는 거의 녹지 않으며, 에탄올(96%)에는 잘 녹고, 염화메틸렌에는 약간 녹습니다.
- 물리적 상태
- 가루
- 색상
- White to off-white
- 안정성
- 흡습성, 감광성
- 주요 응용
- 의약품(소분자)
- InChIKey
- XBKHACNRWFKJNC-IZXATKCONA-N
- SMILES
- C[C@]12CCC/C(=C\C=C3\C[C@@H](O)C[C@H](O)C\3=C)/[C@]1([H])CC[C@]2([H])[C@H](C)/C=C/[C@H](C1CC1)O.O |&1:1,10,13,17,21,23,27,r|
화학적 성질
White or almost white, crystalline powder.
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H300 (75%): Fatal if swallowed [Danger Acute toxicity, oral]
P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 2 (75%)
안전 데이터
- wgk
- WGK 3
- Hazard Classifications
- Acute Tox. 2 Oral
- 스토리지 클래스
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
화학 및 산업
응용 분야
개요Calcipotriol (hydrate) is a low-calcemic vitamin D receptor (VDR) agonist. Calcipotriol (hydrate) is about 200 times less potent in its effects on calcium metabolism than vitamin D (1,25[OH]D3). Binding of calcipotriol (hydrate) to the VDR increases AP-1, a transcription factor important for keratinocyte differentiation, and reduces expression of JunB protein, a transcriptional activator in the inflammatory response. Calcipotriol (hydrate) also induces expression of thymic stromal lymphopoietin, which triggers T-cell differentiation in keratinocytes.
용도Calcipotriol monohydrate is a synthetic vitamin D3 analog with high affinity for the vitamin D receptor. It is used alone or in combination with betamethasone dipropionate for the treatment of psoriasis.
추가 설명
정의ChEBI: Calcipotriol hydrate is a hydrate that is the monohydrate form of calcipotriol. It is used in combination with betamethasone dipropionate, a corticosteroid, for the topical treatment of plaque psoriasis in adult patients. It has a role as an antipsoriatic. It contains a calcipotriol.
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…