기본 정보
- CAS
1403-36-7- 표준 SMILES
CN1C(=O)C2(Cc3cn(C45CC67SSC(CO)(C(=O)N6C4Nc4ccccc45)N(C)C7=O)c4ccccc34)SSC1(CO)C(=O)N2C- InChIKey
ZRZWBWPDBOVIGQ-UHFFFAOYSA-N- 분자식
- C31H30N6O6S4
- 평균 분자량
- 710.9 g/mol
- 단동위원소 질량
- 710.11096739
개요
Chetomin is an organic heteropentacyclic compound of the class of epipolythiodioxopiperazine. Isolated from Chaetomium globosum and Farrowia seminuda, it exhibits immunosuppressive activity. It has a role as an immunosuppressive agent and a Chaetomium metabolite. It is a member of indoles, an organic disulfide and an organic heteropentacyclic compound.
이름 및 식별자
- 우선 이름
- 3-(Hydroxymethyl)-10b-(3-{[4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]oct-1-yl]methyl}-1h-indol-1-yl)-2-methyl-2,3,5a,6,10b,11-hexahydro-3,11a-epidithiopyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4-dione
- IUPAC
- 14-(hydroxymethyl)-3-[3-[[4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
- 현지명
- 채토민
- 영어명
- CHAETOMIN
- 분자식
- C31H30N6O6S4
- 분자량
- 710.87
이름 및 동의어
3-(hydroxymethyl)-10b-(3-{[4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]oct-1-yl]methyl}-1h-indol-1-yl)-2-methyl-2,3,5a,6,10b,11-hexahydro-3,11a-epidithiopyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4-dioneC31H30N6O6S4NSC289491CHEMBL1965934SCHEMBL17240924DTXSID2093075914-(Hydroxymethyl)-3-[3-[[4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dioneNCI60_002373F90097Q271371603-(Hydroxymethyl)-10b-(3-{[4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl}-1H-indol-1-yl)-2-methyl-2,3,5a,6,10b,11-hexahydro-3,11a-epidithiopyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4-dione채토민
이름 더 보기
CHETOMINCS-1CTM
물성
구조 계산 물성
- XLogP
- 1.9
- 극성 표면적
- 240 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 47
- 형식 전하
- 0
- 복잡도
- 1,460
물리화학적 성질
- 녹는점
- 218 · 218-220℃ (chloroform )
- 밀도
- 1.78 · 1.78±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C
- 용해도
- DMSO: 용해될 수 있다
- 물리적 상태
- 회백색에서 황갈색 고체.
- 산도 계수 (pKa)
- 12.69 · 12.69±0.10(Predicted)
- 색상
- Off-white to fawn
- 생물학적 소스
- mouse
- InChIKey
- ZRZWBWPDBOVIGQ-UHFFFAOYSA-N
- SMILES
- S1SC9(N(C(=O)C1(N(C9=O)C)CO)C)Cc2c3c([n](c2)C54C(N7C8(SSC(N(C8=O)C)(C7=O)CO)C5)Nc6c4cccc6)cccc3
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- 독성
- rat,LD50,oral,75mg/kg (75mg/kg),"CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 4(1), Pg. 174, 1980.
- risk_code
- 25
- hazard_code
- T
- safety_code
- 45
- Hazard Classifications
- Acute Tox. 3 Oral
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
공급사39 곳
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
上海钰博生物科技有限公司021-60514606 18321282235 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
成都市久鼎化学技术有限公司18584079237 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
InvivoChem中国13549236410 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
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