기본 정보
- CAS
74149-39-6- 표준 SMILES
CS[C@]1(CO)C(=O)N2c3c(O)cccc3C[C@@]2(SC)C(=O)N1C- InChIKey
BUSZSWVUELPPBM-HUUCEWRRSA-N- 분자식
- C15H18N2O4S2
- 평균 분자량
- 354.4 g/mol
개요
Dehydrobis(methylthio)gliotoxin has been reported in Aspergillus fumigatus, Aspergillus sydowii, and Penicillium with data available.
이름 및 식별자
- 우선 이름
- Dehydrobis(Methylthio)Gliotoxin
- IUPAC
- (3R,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylsulfanyl)-10H-pyrazino[1,2-a]indole-1,4-dione
- 영어명
- (3R,10aR)-2,3,10,10a-Tetrahydro-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylthio)pyrazino[1,2-a]indole-1,4-dione
- 분자식
- C15H18N2O4S2
- 분자량
- 354.44
이름 및 동의어
dehydrobis(methylthio)gliotoxin(3R,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylsulfanyl)-10H-pyrazino(1,2-a)indole-1,4-dione(3R,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylsulfanyl)-10H-pyrazino[1,2-a]indole-1,4-dioneRefChem:131466CHEMBL1088849BDBM503641105a,6-Dehydrobisdethio-3,10a-bis(methylthio)gliotoxin(3R,10aR)-2,3,10,10a-Tetrahydro-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylthio)pyrazino[1,2-a]indole-1,4-dionePyrazino[1,2-a]indole-1,4-dione, 2,3,10,10a-tetrahydro-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylthio)-, (3R,10aR)-
데이터베이스 식별자
- CAS
74149-39-6- ChEMBL
CHEMBL1088849- Nikkaji
- J92.752J
물성
구조 계산 물성
- XLogP
- 1.4
- 극성 표면적
- 132 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 534
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