[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
기본 정보
- CAS
160651-89-8- 표준 SMILES
CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@]1(C)C(=O)[C@H](OC(=O)OCC(Cl)(Cl)Cl)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)CO)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C- InChIKey
OEIBKTAURUUWGN-LNJGEEBYSA-N- 분자식
- C49H55Cl6NO19
- 평균 분자량
- 1,174.7 g/mol
- 단동위원소 질량
- 1,171.149945
이름 및 식별자
- 우선 이름
- [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
- IUPAC
- [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
- 영어명
- N-Des-t-boc-N-2-(1-hydroxy-2-methyl)propyloxycarbonxyl-7,10-O-bis{[(2,2,2-trichloroethyl)oxy]carbonyl} Docetaxel
- 분자식
- C49H55Cl6NO19
- 분자량
- 1174.68
이름 및 동의어
N-Des-t-boc-N-2-(1-hydroxy-2-methyl)propyloxycarbonxyl-7,10-O-bis{[(2,2,2-trichloroethyl)oxy]carbonyl} DocetaxelN-Des-tert-Boc-N-2-(1-hydroxy-2-methyl)propyloxycarbonxyl-7,10-O-bis{[(2,2,2-trichloroethyl)oxy]carbonyl} docetaxelN-Des-tert-boc-N/i>-2-(1-hydroxy-2-methyl)propyloxycarbonxyl-7,10-O-bis{[(2,2,2-trichloroethyl)oxy]carbonyl}docetaxel[2aR-[2aα,4β,4aβ,6β,9α(αR*,βS*),11α,12α,12aα,12bα]]-α-Hydroxy-β-[[(2-hydroxy-1,1-diMethylethoxy)carbonyl]aMino]benzenepropanoic Acid 12b-(AcetBenzenepropanoic acid, α-hydroxy-β-[[(2-hydroxy-1,1-dimethylethoxy)carbonyl]amino]-, 12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-4,6-bis[[(2,2,2-trichloroethoxy)carbonyl]oxy]-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl e...
데이터베이스 식별자
- CAS
160651-89-8
물성
구조 계산 물성
- XLogP
- 6.3
- 극성 표면적
- 275 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 19
- 회전 가능 결합 수
- 22
- 무거운 원자 수
- 75
- 형식 전하
- 0
- 복잡도
- 2,210
물리화학적 성질
- 끓는 점
- 1095.094 · 1095.094±65.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.529 · 1.529±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 용해도
- soluble in Chloroform, Ethyl Acetate
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 10.856 · 10.856±0.46(predicted)
- 색상
- 하얀색
화학적 성질
White Solid
화학 및 산업
응용 분야
용도A intermediate in the synthesis of a metabolite of Docetaxel, an antineoplastic.
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