기본 정보
- CAS
38647-11-9- 표준 SMILES
CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13C2=O- InChIKey
SWOVVKGLGOOUKI-ZHGGVEMFSA-N- 분자식
- C20H22O6
- 평균 분자량
- 358.4 g/mol
- 단동위원소 질량
- 358.14163842
개요
Triptonide is a diterpene triepoxide that is triptobenzene K in which the acylhydroquinone moiety has undergone oxidation to the corresponding triepoxyketone derivative. It has been isolated from the roots of Tripterygium wilfordii. It has a role as an antineoplastic agent, an immunosuppressive agent and an anti-inflammatory agent. It is a diterpene triepoxide, a cyclic ketone, a butenolide and an organic heteroheptacyclic compound.
이름 및 식별자
- 우선 이름
- (-)-Triptonide
- IUPAC
- (1S,2S,4S,5S,7S,9S,11S,13S)-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione
- 영어명
- Triptonide
- 분자식
- C20H22O6
- 분자량
- 358.39
이름 및 동의어
Triptonide38647-11-9(-)-triptonideDTXSID801317412CHEBI:132267(1S,2S,4S,5S,7S,9S,11S,13S)-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione(1S,2S,4S,5S,7S,9S,11S,13S)-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo(11.7.0.02,4.02,9.05,7.09,11.014,18)icos-14(18)-ene-8,17-dioneRefChem:192026DTXCID501747224(5bS,6aS,7aS,8aS,9aS,9bS,10aS,10bS)-8a-Isopropyl-10b-methyl-1,5b,6,6a,8a,9a,9b,10b-octahydrotris(oxireno)[2',3':4b,5;2'',3'':6,7;2''',3''':8a,9]phenanthro[1,2-c]furan-3,8(2H,5H)-dioneTrisoxireno[4b,5:6,7:8a,9]phenanthro[1,2-c]furan-1,6(3H,6aH)-dione,3b,4,4a,7a,7b,8b,9,10-octahydro-8b-methyl-6a-(1-methylethyl)-,(3bS,4aS,5aS,6aS,7aS,7bS,8aS,8bS)-Triptolide,14-deoxy-14-oxo
이름 더 보기
PG 492Triptonid2'',3'':6,7()-TriptonideTriptonide-RMTriptonide USP/EP/BP
SWOVVKGLGOOUKI-ZHGGVEMFSA-NMFCD00210566NSC 165677Triptonide (Standard)Spectrum_001724SpecPlus_000568Spectrum2_000477Spectrum5_001806
데이터베이스 식별자
- CAS
38647-11-9- PubChem CID
- 65411
- DTXSID
DTXSID801317412- ChEMBL
CHEMBL205190- ChEBI
CHEBI:132267- EC Number
- 683-215-8
- Nikkaji
- J37.203J
물성
구조 계산 물성
- XLogP
- 0.7
- 극성 표면적
- 81 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 860
물리화학적 성질
- 녹는점
- 251 · 251~252℃
- 끓는 점
- 581.1 · 581.1±50.0 °C(Predicted)
- 밀도
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- 용해도
- 디클로로메탄(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 색상
- 미색부터 페일 베이지까지
- 주요 응용
- 음식 및 음료
- InChIKey
- SWOVVKGLGOOUKI-PBIZPCRONA-N
- SMILES
- C[C@]12CCC3C(=O)OCC=3[C@]1([H])C[C@@H]1O[C@]31C([C@@]1(C(C)C)O[C@H]1[C@@H]1O[C@]231)=O |&1:1,10,13,15,17,22,23,25,r|
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H300+H330 (50%): Fatal if swallowed or if inhaled [Danger Acute toxicity, oral; acute toxicity, inhalation]
P203, P260, P264, P270, P271, P280, P284, P301+P316, P304+P340, P316, P318, P320, P321, P330, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 1 (100%)
안전 데이터
- wgk
- WGK 3
- Hazard Classifications
- Acute Tox. 1 InhalationAcute Tox. 1 OralRepr. 2
- 스토리지 클래스
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
화학 및 산업
응용 분야
용도Triptonide is a Triptolide (T815600) analogue used in the preparation of cytotoxic fluorinated Triptolide.
공급사100 곳
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