Bms-275183
기본 정보
- CAS
355113-98-3- 표준 SMILES
COC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C- InChIKey
AHXICHPPXIGCBN-GPWPDEGDSA-N- 분자식
- C43H59NO16
- 평균 분자량
- 845.9 g/mol
- 단동위원소 질량
- 845.38338479
개요
BMS-275183 has been used in trials studying the treatment of Tumors and Non-small Cell Lung Cancer.
이름 및 식별자
- 우선 이름
- Bms-275183
- IUPAC
- [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
- 영어명
- BMS-275183
- 분자식
- C43H59NO16
- 분자량
- 845.92566
이름 및 동의어
BMS-275183355113-98-3UQC681JJIV[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate((1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,9-dihydroxy-15-((2R,3S)-2-hydroxy-4,4-dimethyl-3-((2-methylpropan-2-yl)oxycarbonylamino)pentanoyl)oxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoateRefChem:120716BMS275183UNII-UQC681JJIVorb3174613CHEMBL4297268SCHEMBL13900214BMS 275183 [WHO-DD]
이름 더 보기
L-threo-Pentonic acid, 3,4,5-trideoxy-3-[[(1,1-dimethylethoxy)carbonyl]amino]-4,4-dimethyl-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-12b-[(methoxycarbonyl)oxy]-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodec...
DB12144NS00073084NS00116396Q27291199
물성
구조 계산 물성
- XLogP
- 4.1
- 극성 표면적
- 240 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 16
- 회전 가능 결합 수
- 16
- 무거운 원자 수
- 60
- 형식 전하
- 0
- 복잡도
- 1,750
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
물리화학적 성질
- 끓는 점
- 896.2 · 896.2±65.0 °C(Predicted)
- 밀도
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 11.75 · 11.75±0.46(Predicted)
화학 및 산업
약리 정보
Metabolism/Metabolites
Bms_275183 has known human metabolites that include [12-acetyloxy-15-[2,5-dihydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
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