beta-D-Glucopyranosiduronic acid, 5-((1R)-2-((5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino)-1-hydroxyethyl)-1,2-dihydro-2-oxo-8-quinolinyl
기본 정보
- CAS
1446354-20-6- 표준 SMILES
CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c3[nH]c(=O)ccc13)C2- InChIKey
QTEUXTDFPHJNHA-IQEQWHAESA-N- 분자식
- C30H36N2O9
- 평균 분자량
- 568.6 g/mol
- 단동위원소 질량
- 568.24208073
이름 및 식별자
- 우선 이름
- beta-D-Glucopyranosiduronic acid, 5-((1R)-2-((5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino)-1-hydroxyethyl)-1,2-dihydro-2-oxo-8-quinolinyl
- IUPAC
- (2S,3S,4S,5R,6S)-6-[[5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- 영어명
- Indacaterol Impurity 20
- 분자식
- C30H36N2O9
- 분자량
- 568.62
이름 및 동의어
Indacaterol metabolite P37S3YCF4P4TA1446354-20-65-((1R)-2-((5,6-Diethyl-2,3-dihydro-1H-inden-2-yl)amino)-1-hydroxyethyl)-1,2-dihydro-2-oxo-8-quinolinyl beta-D-glucopyranosiduronic acidbeta-D-Glucopyranosiduronic acid, 5-((1R)-2-((5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino)-1-hydroxyethyl)-1,2-dihydro-2-oxo-8-quinolinyl.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5-((1R)-2-((5,6-DIETHYL-2,3-DIHYDRO-1H-INDEN-2-YL)AMINO)-1-HYDROXYETHYL)-1,2-DIHYDRO-2-OXO-8-QUINOLINYL5-((1R)-2-((5,6-DIETHYL-2,3-DIHYDRO-1H-INDEN-2-YL)AMINO)-1-HYDROXYETHYL)-1,2-DIHYDRO-2-OXO-8-QUINOLINYL .BETA.-D-GLUCOPYRANOSIDURONIC ACIDRefChem:199816Indacaterol 8-O-GlucuronideUNII-S3YCF4P4TACHEMBL1095305(2S,3S,4S,5R,6S)-6-((5-((R)-2-((5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino)-1-hydroxyethyl)-2-oxo-1,2-dihydroquinolin-8-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
이름 더 보기
Indacaterol Impurity 20β-D-Glucopyranosiduronic acid, 5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-1,2-dihydro-2-oxo-8-quinolinyl
물성
구조 계산 물성
- XLogP
- -0.5
- 극성 표면적
- 178 Ų
- 수소 결합 공여자 수
- 7
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 41
- 형식 전하
- 0
- 복잡도
- 944
물리화학적 성질
- 끓는 점
- 902.4 · 902.4±65.0 °C(Predicted)
- 밀도
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 2.75 · 2.75±0.70(Predicted)
화학 및 산업
응용 분야
용도Indacaterol 8-O-Glucuronide is an impurity of Indacaterol (I499745), a β-adrenoreceptor agonists for treatment of asthma and bronchodilator treatment for patients with chronic obstructive pulmonary diseases.
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