基本情報
- CAS
158948-96-0- 標準SMILES
CC[C@H](C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C- InChIKey
OKEKLOJNCOIPIT-RLNDXAGLSA-N- 分子式
- C45H55NO14
- 平均分子量
- 833.9 g/mol
- 単同位体質量
- 833.36225543
名称と識別子
- 優先名称
- Paclitaxel EP Impurity R
- IUPAC
- [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(2S)-2-methylbutanoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
- 英語名
- Paclitaxel impurity 19/Taxol E/(αR,βS)-α-Hydroxy-β-[[(2S)-2-methyl-1-oxobutyl]amino]benzenepropanoic Acid (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetr
- 分子式
- C45H55NO14
- 分子量
- 833.93
名称と別名
Paclitaxel EP Impurity R158948-96-0TAXOL EHLD2E3A9WD4,10beta-bis(acetyloxy)-1,7beta-dihydroxy-13alpha-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-methylbutanoyl]amino]-3-phenylpropanoyl]oxy]-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoatePACLITAXEL IMPURITY R [EP IMPURITY]N-debenzoyl-N-[(2S)-2-methylbutanoyl]paclitaxel(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12-(benzoyloxy)-4,11-dihydroxy-9-(((2R,3S)-2-hydroxy-3-((S)-2-methylbutanamido)-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](2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (alphaR,betaS)-alpha-hydroxy-beta-[[(2S)-2-methyl-1-oxobutyl]amino]benzenepropanoateBenzenepropanoic acid, alpha-hydroxy-beta-[[(2S)-2-methyl-1-oxobutyl]amino]-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (alphaR,betaS)-
物性
構造計算による物性
- XLogP
- 2.2
- 極性表面積
- 221 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 14
- 回転可能結合数
- 15
- 重原子数
- 60
- 形式電荷
- 0
- 複雑度
- 1,730
物理化学的性質
- 沸点
- 922.6 · 922.6±65.0 °C(Predicted)
- 比重(密度)
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 11.91 · 11.91±0.20(Predicted)
化学と産業
応用分野
使用Taxol E is an impurity of Paclitaxel (P132500); 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. Paclitaxel is a mitotic inhibitor used in cancer chemotherapy.
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