기본 정보
- CAS
165460-33-3- 표준 SMILES
CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1)c1ccccc1- InChIKey
LLJQVSGWCSTGGW-OFKVRPASSA-N- 분자식
- C32H37NO8
- 평균 분자량
- 563.6 g/mol
- 단동위원소 질량
- 563.25191714
이름 및 식별자
- 우선 이름
- (E)-3-Hydroxy Tamoxifen O-beta-D-Glucuronide
- IUPAC
- (2S,3S,4S,5R,6S)-6-[3-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- 영어명
- (E)-3-[1-[4-[2-(DiMethylaMino)ethoxy]phenyl]-2-phenyl-1-butenyl]phenyl β-D-Glucopyranosiduronic Acid
- 분자식
- C32H37NO8
- 분자량
- 563.64
이름 및 동의어
165460-33-3(E)-3-Hydroxy Tamoxifen O-beta-D-Glucuronide(2S,3S,4S,5R,6S)-6-[3-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid(E)-3-Hydroxy Tamoxifen O-|A-D-Glucuronidebeta-D-Glucopyranosiduronic acid, 3-[(1E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenylDTXSID708578413-[(1E)-1-{4-[2-(Dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenyl beta-D-glucopyranosiduronic acidDroloxifene Glucuronide(E)-3-Hydroxy TaMoxifen O-β-D-Glucuronide(E)-3-Hydroxy tamoxifen O-β-D-glucuronide, CAS 165460-33-3(E)-3-[1-[4-[2-(DiMethylaMino)ethoxy]phenyl]-2-phenyl-1-butenyl]phenyl β-D-Glucopyranosiduronic Acid3-[(1E)-1-[4-[2-(DiMethylaMino)ethoxy]phenyl]-2-phenyl-1-butenyl]phenyl β-D-Glucopyranosiduronic Acid
이름 더 보기
β-D-Glucopyranosiduronic acid, 3-[(1E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenyl
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 129 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 41
- 형식 전하
- 0
- 복잡도
- 851
물리화학적 성질
- 끓는 점
- 742.781 · 742.781±60.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.29 · 1.290±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 2.79 · 2.790±0.70(predicted)
화학 및 산업
응용 분야
용도(E)-3-Hydroxy Tamoxifen O-β-D-Glucuronide is a metabolite of the non-steroidal anti-estrogen (E)-3-Hydroxytamoxifen (H954735).
공급사5 곳
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