기본 정보
- 표준 SMILES
CCOc1ccc(C(=O)c2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1- InChIKey
WYZFRTRZLWBWEU-CUUWFGFTSA-N- 분자식
- C22H23ClO8
- 평균 분자량
- 450.9 g/mol
이름 및 식별자
- 우선 이름
- Ertugliflozin Impurity 10
- IUPAC
- [2-chloro-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]-(4-ethoxyphenyl)methanone
이름 및 동의어
Ertugliflozin Impurity 101298086-37-9Keto ertugliflozinAS4THB3PTCSCHEMBL10320091WYZFRTRZLWBWEU-CUUWFGFTSA-NG87569(2-chloro-5-((1s,2s,3s,4r,5s)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxa-bicyclo[3.2.1]octan-5-yl)phenyl)(4-ethoxyphenyl)methanone(2-chloro-5-((1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl)phenyl)(4-ethoxyphenyl)methanone[2-Chloro-5-((1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-hydroxymethyl-6,8-dioxa-bicyclo[3.2.1]oct-5-yl)-phenyl]-(4-ethoxy-phenyl)-methanone1,6-Anhydro-1-C-[4-chloro-3-(4-ethoxybenzoyl)phenyl]-5-C-(hydroxymethyl)-beta-L-idopyranosebeta-L-Idopyranose, 1,6-anhydro-1-C-[4-chloro-3-(4-ethoxybenzoyl)phenyl]-5-C-(hydroxymethyl)-
데이터베이스 식별자
- PubChem CID
- 52931639
- UNII
- AS4THB3PTC
물성
구조 계산 물성
- XLogP
- 1.1
- 극성 표면적
- 126 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 655
관련 반응
4건
화합물 노트
불러오는 중…