(2S,3R,4R,5S,6R)-2-(3-(4-(4-((1-hydroxy-2-methylpropan-2-yl)amino)butyl)benzyl)-4-methylphenyl)-6-(methylthio)tetrahydro-2H-pyran-3,4,5-triol

HCID 90177781
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기본 정보

표준 SMILES
CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCCNC(C)(C)CO)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey
UOQRTJMLNQAMES-IONQDRQYSA-N
분자식
C28H41NO5S
평균 분자량
503.7 g/mol

이름 및 식별자

우선 이름
(2S,3R,4R,5S,6R)-2-(3-(4-(4-((1-hydroxy-2-methylpropan-2-yl)amino)butyl)benzyl)-4-methylphenyl)-6-(methylthio)tetrahydro-2H-pyran-3,4,5-triol
IUPAC
(2S,3R,4R,5S,6R)-2-[3-[[4-[4-[(1-hydroxy-2-methylpropan-2-yl)amino]butyl]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol

이름 및 동의어

CHEMBL5834742SCHEMBL15742224UOQRTJMLNQAMES-IONQDRQYSA-NBDBM176540(2S,3R,4R,5S,6R)-2-(3-(4-(4-((1-hydroxy-2-methylpropan-2-yl)amino)butyl)benzyl)-4-methylphenyl)-6-(methylthio)tetrahydro-2H-pyran-3,4,5-triolUS9688710, 100 (3R,4R,5S,6R)-2-(3-(4-(4-((1-hydroxy-2-methylpropan-2-yl)amino)butyl)benzyl)-4-methylphenyl)-6-(methylthio)tetrahydro-2H-pyran-3,4,5-triol

데이터베이스 식별자

PubChem CID
90177781
ChEMBL
CHEMBL5834742

물성

구조 계산 물성

XLogP
3.1
극성 표면적
127 Ų
수소 결합 공여자 수
5
수소 결합 수용자 수
7
회전 가능 결합 수
11
무거운 원자 수
35

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