1,1'-[[(Propane-1,3-diyl)dioxy]bis[(11S,11aS)-10-(2,2,2-trichloroethoxycarbonyl)-11-(tert-butyldimethylsilyloxy)-7-methoxy-2-ethynylphenyl-1,10,11,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one]] (HCID 131728192)

기본 정보

표준 SMILES: C#Cc1ccccc1C1(OCCCOC2(c3ccccc3C#C)C=CN3C(=O)c4cc(OC)ccc4N(C(=O)OCC(Cl)(Cl)Cl)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]32)C=CN2C(=O)c3cc(OC)ccc3N(C(=O)OCC(Cl)(Cl)Cl)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]21
InChIKey: IGRFLKAHEQUUKW-ROHJMMNBSA-N
분자식: C63H70Cl6N4O12Si2
평균 분자량: 1,344.1 g/mol
단동위원소 질량: 1,340.265993

이름 및 식별자

우선 이름: 1,1'-[[(Propane-1,3-diyl)dioxy]bis[(11S,11aS)-10-(2,2,2-trichloroethoxycarbonyl)-11-(tert-butyldimethylsilyloxy)-7-methoxy-2-ethynylphenyl-1,10,11,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one]]
IUPAC: 2,2,2-trichloroethyl (6S,6aS)-7-[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethynylphenyl)-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6,6a-dihydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethynylphenyl)-2-methoxy-11-oxo-6,6a-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

이름 및 동의어

IGRFLKAHEQUUKW-ROHJMMNBSA-N1,1'-[[(Propane-1,3-diyl)dioxy]bis[(11S,11aS)-10-(2,2,2-trichloroethoxycarbonyl)-11-(tert-butyldimethylsilyloxy)-7-methoxy-2-ethynylphenyl-1,10,11,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one]]

데이터베이스 식별자

PubChem CID: 131728192

물성

구조 계산 물성

극성 표면적: 155 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 12
회전 가능 결합 수: 22
무거운 원자 수: 87
형식 전하: 0
복잡도: 2,490

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