3-(4-{[6-({(2R)-2-Hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}amino)hexyl]oxy}butyl)benzenesulfonamide acetate 3-{4-[(6-{[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino}hexyl)oxy]butyl}benzenesulfonamide
기본 정보
- 표준 SMILES
CC(=O)O.CC1(C)OCc2cc([C@@H](O)CNCCCCCCOCCCCc3cccc(S(N)(=O)=O)c3)ccc2O1.NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1- InChIKey
FANQFRPASQPFAB-VTGPRHKBSA-N- 분자식
- C55H84N4O14S2
- 평균 분자량
- 1,089.4 g/mol
- 단동위원소 질량
- 1,088.54254571
이름 및 식별자
- 우선 이름
- 3-(4-{[6-({(2R)-2-Hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}amino)hexyl]oxy}butyl)benzenesulfonamide acetate 3-{4-[(6-{[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino}hexyl)oxy]butyl}benzenesulfonamide
- IUPAC
- acetic acid;3-[4-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]benzenesulfonamide;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide
이름 및 동의어
SCHEMBL4811238FANQFRPASQPFAB-VTGPRHKBSA-N3-(4-{[6-({(2R)-2-Hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}amino)hexyl]oxy}butyl)benzenesulfonamide acetate 3-{4-[(6-{[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino}hexyl)oxy]butyl}benzenesulfonamide
데이터베이스 식별자
- PubChem CID
- 86609662
물성
구조 계산 물성
- 극성 표면적
- 316 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 18
- 회전 가능 결합 수
- 33
- 무거운 원자 수
- 75
- 형식 전하
- 0
- 복잡도
- 1,400
관련 반응
1건
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