(2R, 6S,13aS,14aR,16aS,Z)-ethyl 6-(tert-butoxycarbonylamino)-2-(4-fluoroisoindoline-2-carbonyloxy)-9-(2-nitrophenylsulfonyl)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa(n)pyrrolo[2,1-c][1,4,9]triazacyclopentadecine-14a-carboxylate
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기본 정보
- 표준 SMILES
CCOC(=O)[C@@]12C[C@H]1/C=C\CCN(S(=O)(=O)c1ccccc1[N+](=O)[O-])CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@H]1C(=O)N2- InChIKey
WJEYKPHTQDMSOX-WCQRTRCYSA-N- 분자식
- C39H47FN6O12S
- 평균 분자량
- 842.9 g/mol
이름 및 식별자
- 우선 이름
- (2R, 6S,13aS,14aR,16aS,Z)-ethyl 6-(tert-butoxycarbonylamino)-2-(4-fluoroisoindoline-2-carbonyloxy)-9-(2-nitrophenylsulfonyl)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa(n)pyrrolo[2,1-c][1,4,9]triazacyclopentadecine-14a-carboxylate
- IUPAC
- ethyl (1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
이름 및 동의어
SCHEMBL3797696WJEYKPHTQDMSOX-WCQRTRCYSA-N(2R, 6S,13aS,14aR,16aS,Z)-ethyl 6-(tert-butoxycarbonylamino)-2-(4-fluoroisoindoline-2-carbonyloxy)-9-(2-nitrophenylsulfonyl)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa(n)pyrrolo[2,1-c][1,4,9]triazacyclopentadecine-14a-carboxylate(2R,6S,13aS,14aR,16aS,Z)-ethyl 6-(tert-butoxycarbonylamino)-2-(4-fluoroisoindoline-2-carbonyloxy)-9-(2-nitrophenylsulfonyl)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a, 14,14a,15,16,16a-hexadecahydrocyclopropa(n)pyrrolo[2,1-c][1,4,9]triazacyclopentadecine-14a-carboxylate(2R,6S,13aS,14aR,16aS,Z)-ethyl 6-(tert-butoxycarbonylamino)-2-(4-fluoroisoindoline-2-carbonyloxy)-9-(2-nitrophenylsulfonyl)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa(n)pyrrolo[2,1-c][1,4,9]triazacyclopentadecine-14a-carboxylate
데이터베이스 식별자
- PubChem CID
- 68791570
물성
구조 계산 물성보충 중
- XLogP
- 3.4
- 극성 표면적
- 235 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 59
- 형식 전하
- 0
- 복잡도
- 1,770
관련 반응
4건
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