기본 정보
- 표준 SMILES
CCOc1ccc(Cc2cc([C@]34OC[C@](COC(C)=O)(O3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)ccc2Cl)cc1- InChIKey
LFZVLROKLDGLRV-KTBGKDHWSA-N- 분자식
- C30H33ClO11
- 평균 분자량
- 605 g/mol
이름 및 식별자
- 우선 이름
- (1r,2s,3s,4r,5s)-1-(Acetoxymethyl)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triyl triacetate
- IUPAC
- [(1R,2S,3S,4R,5S)-2,3,4-triacetyloxy-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate
이름 및 동의어
1298086-18-6Ertugliflozin Tetraacetate(1r,2s,3s,4r,5s)-1-(acetoxymethyl)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triyl triacetateErtugliflozin Impuity 4SCHEMBL1767687CHEMBL3656341SCHEMBL30636624LFZVLROKLDGLRV-KTBGKDHWSA-NBDBM119376EOS-60361(1R,2S,3S,4R,5S)-1-(Acetoxymethyl)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6,8-dioxabicyclo[3.2.1]octabeta-L-Idopyranose, 5-C-[(acetyloxy)methyl]-1,6-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-, 2,3,4-triacetate
이름 더 보기
H39374US8669380, 2|A-L-Idopyranose, 5-C-[(acetyloxy)methyl]-1,6-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-, 2,3,4-triacetate5-C-[(Acetyloxy)methyl]-1,6-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-beta-L-idopyranose 2,3,4-triacetateacetic acid (1R,2S,3S,4R,5S)-3,4-diacetoxy-1-acetoxymethyl-5-[4-chloro-3-(4-ethoxy-benzyl)-phenyl]-6,8-dioxa-bicyclo[3.2.1]oct-2-yl ester
데이터베이스 식별자
- PubChem CID
- 52931641
- ChEMBL
물성
구조 계산 물성
- XLogP
- 3.5
- 극성 표면적
- 133 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 42
- 형식 전하
- 0
- 복잡도
- 998
관련 반응
4건
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