맥321
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
기본 정보
- CAS
393101-41-2- 표준 SMILES
CCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)C2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccco4)C(C)=C([C@@H](O)C(=O)[C@@]21C)C3(C)C- InChIKey
XIVMHSNIQAICTR-DMUFGCTNSA-N- 분자식
- C44H55NO16
- 평균 분자량
- 853.9 g/mol
- 단동위원소 질량
- 853.35208467
이름 및 식별자
- 우선 이름
- [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
- IUPAC
- [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
- 현지명
- 맥321
- 영어명
- MAC 321
- 분자식
- C44H55NO16
- 분자량
- 853.92
이름 및 동의어
393101-41-2orb1740175SCHEMBL10000711T69305맥321MilataxelMAC 3212-Furanpropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-6,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-4-(1-oxopropoxy)-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl este...
데이터베이스 식별자
- CAS
393101-41-2- PubChem CID
- 58819022
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 244 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 16
- 회전 가능 결합 수
- 16
- 무거운 원자 수
- 61
- 형식 전하
- 0
- 복잡도
- 1,780
물리화학적 성질
- 끓는 점
- 892.5 · 892.5±65.0 °C(Predicted)
- 밀도
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 10.98 · 10.98±0.46(Predicted)
화학 및 산업
응용 분야
용도Milataxel is a Paclitaxel (P132500) analog, an antineoplastic. Used in the study of structure and function of microtubles into tubulin. Paclitaxel is now used to treat patients with lung, ovarian, breast cancer, head and neck cancer, and advanced forms of Kaposi''s sarcoma.
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