기본 정보
- CAS
29858-53-5- 표준 SMILES
CC(C)NCC(COc1ccc(O)c2ccccc12)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
BAKXCGCWLWKBFW-MBOKBCRSSA-N- 분자식
- C22H29NO9
- 평균 분자량
- 451.5 g/mol
- 단동위원소 질량
- 451.1842315
이름 및 식별자
- 우선 이름
- 4-Hydroxypropranolol glucuronide
- IUPAC
- (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-(4-hydroxynaphthalen-1-yl)oxy-3-(propan-2-ylamino)propan-2-yl]oxyoxane-2-carboxylic acid
- 영어명
- 4-Hydroxypropranolol beta-Glucuronide-d6
- 분자식
- C22H29NO9
- 분자량
- 451.47
이름 및 동의어
29858-53-5VY58B6SD7Zbeta-D-Glucopyranosiduronic acid, 2-[(4-hydroxy-1-naphthalenyl)oxy]-1-[[(1-methylethyl)amino]methyl]ethylbeta-D-Glucopyranosiduronic acid, 2-((4-hydroxy-1-naphthalenyl)oxy)-1-(((1-methylethyl)amino)methyl)ethylRefChem:9126074-Hopg4-Hydroxypropranolol glucuronidebeta-D-Glucopyranosiduronic acid, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-1-naphthalenyl, (5alpha,6beta)-p-Hydroxypropranolol glucuronideUNII-VY58B6SD7Z4-HydroxypropranololglucuronideDTXSID80952311
이름 더 보기
4-hydroxypropranolol Glucuronide-D6[2H6]-4-Hydroxypropranolol β-Glucuronide4-Hydroxypropranolol beta-Glucuronide-d6β-D-Glucopyranosiduronic acid, 2-[(4-hydroxy-1-naphthalenyl)oxy]-1-[[(1-methylethyl)amino]methyl]ethyl
4-Hydroxypropranolol ss-Glucuronide-D6(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-(4-hydroxynaphthalen-1-yl)oxy-3-(propan-2-ylamino)propan-2-yl]oxyoxane-2-carboxylic acid.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2-((4-HYDROXY-1-NAPHTHALENYL)OXY)-1-(((1-METHYLETHYL)AMINO)METHYL)ETHYL1-[(4-Hydroxynaphthalen-1-yl)oxy]-3-[(propan-2-yl)amino]propan-2-yl beta-D-glucopyranosiduronic acid1-[(4-Hydroxynaphthalen-1-yl)oxy]-3-[(propan-2-yl)amino]propan-2-yl hexopyranosiduronic acid
물성
구조 계산 물성
- XLogP
- -1.1
- 극성 표면적
- 158 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 606
화학 및 산업
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