기본 정보
- CAS
959572-72-6- 표준 SMILES
C=C1[C@@H](OC(=O)CC(c2ccccc2)N(C)C)CC[C@@]2(C)[C@@H](O)[C@H](O)C3=C(C)C(=O)C[C@@](O)([C@@H](OC(C)=O)[C@H]12)C3(C)C- InChIKey
AFZSJBXTLZQDLR-WPXHRBNHSA-N- 분자식
- C33H45NO8
- 평균 분자량
- 583.7 g/mol
이름 및 식별자
- 우선 이름
- Paclitaxel Impurity 2
- IUPAC
- [(1S,2S,3R,5S,8R,9R,10R)-2-acetyloxy-1,9,10-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-(dimethylamino)-3-phenylpropanoate
- 영어명
- Paclitaxel Impurity 2
- 분자식
- C33H45NO8
- 분자량
- 583.72
이름 및 동의어
Paclitaxel Impurity 2959572-72-6IP145575beta- (Dimethylamino) - benzenepropanoic acid (3S, 4aR, 5S, 6S, 11R, 12R, 12aR) - 5- (acetyloxy) - 1, 2, 3, 4, 4a, 5, 6, 7, 8, 11, 1 2, 12a- dodecahydro- 6, 11, 12- trihydroxy- 9, 12a, 13, 13- tetramethyl- 4- methylene- 8- oxo- 6, 10- methanobenzocyclPaclitaxel Impurity 48(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12-(benzoyloxy)-4,11-dihydroxy-9-(((2R,3S)-2-hydroxy-3-pentanamido-3-phenylpropanoyl)oxy)-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydrBenzenepropanoic acid, β-(dimethylamino)-, (3S,4aR,5S,6S,11R,12R,12aR)-5-(acetyloxy)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-6,11,12-trihydroxy-9,12a,13,13-tetramethyl-4-methylene-8-oxo-6,10-methanobenzocyclodecen-3-yl ester(3S,?4aR,?5S,?6S,?11R,?12R,?12aR)?-?5-?(Acetyloxy)?-?1,?2,?3,?4,?4a,?5,?6,?7,?8,?11,?12,?12a-?dodecahydro-?6,?11,?12-?trihydroxy-?9,?12a,?13,?13-?tetramethyl-?4-?methylene-?8-?oxo-?6,?10-?methanobenzocyclodec?en-?3-?yl β-?(Dimethylamino)?-?benzenepropanoate(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12-(benzoyloxy)-4,11-dihydroxy-9-(((2R,3S)-2-hydroxy-3-pentanamido-3-phenylpropanoyl)oxy)-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b-diyl diacetate
물성
구조 계산 물성
- XLogP
- 1.7
- 극성 표면적
- 134 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 42
- 형식 전하
- 0
- 복잡도
- 1,140
물리화학적 성질
- 끓는 점
- 678.2 · 678.2±55.0 °C(Predicted)
- 밀도
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.48 · 12.48±0.70(Predicted)
화학 및 산업
공급사7 곳
济南百隆化学有限公司[email protected] · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
深圳市祥根生物医药有限公司0755-28967200 13631290199 · [email protected]
湖北摩科化学有限公司18627753421; 18627756402 · [email protected]
深圳市恒丰万达医药科技有限公司13986652530 · [email protected]
深圳瑞恺德生物科技有限公司0755-61348847 17820674378 · [email protected]
上海择睿生物科技有限公司021-54580889 18321124657 · [email protected]
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