Vinzolidine Sulfate
基本情報
- CAS
67699-41-6- 標準SMILES
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@]5(OC(=O)N(CCCl)C5=O)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O- InChIKey
LPDLEICKXUVJHW-QJILNLRNSA-N- 分子式
- C48H60ClN5O13S
- 平均分子量
- 982.5 g/mol
- 単同位体質量
- 981.3596859
概要
Vinzolidine Sulfate is the sulfate salt of vinzolidine, an orally active semisynthetic vinca alkaloid with potential antineoplastic activity. Like other vinca alkaloid compounds, vinzolidine binds to and stabilizes tubulin molecules, thereby interfering with microtubule assembly/disassembly dynamics. As a result, vinzolidine prevents mitotic spindle formation and leads to cell cycle arrest in metaphase.
名称と識別子
- 優先名称
- Vinzolidine Sulfate
- IUPAC
- methyl (13S,15R,17S)-13-[(1'R,5S,9'R,11'R,12'R,19'R)-11'-acetyloxy-3-(2-chloroethyl)-12'-ethyl-5'-methoxy-8'-methyl-2,4-dioxospiro[1,3-oxazolidine-5,10'-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene]-4'-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid
名称と別名
VINZOLIDINE SULFATEVinzolidine sulfate [USAN]67699-41-6UNII-78NZ2PMP25Vinzolidine sulphate78NZ2PMP25LY104208LY-104208Vinzolidine sulfate (USAN)Methyl (3R,5S,7R,9S)-9-(3'-(2-Chloroethyl)-6,7-Didehydro-4Beta-Hydroxy-16-Methoxy-1-Methyl-2',4'-Dioxo-2Beta,3Beta,5Alpha,12Beta,19Alpha-Spiro(Aspidospermidine-3,5'-Oxazolidin)-15-yl)-5-Ethyl-1,4,5,6,7,8,9,10-Octahydro-5-Hydroxy-2H-3,7-MethanoMethyl (3R,5S,7R,9S)-9-[3'-(2-Chloroethyl)-6,7-Didehydro-4Beta-Hydroxy-16-Methoxy-1-Methyl-2',4'-Dioxo-2Beta,3Beta,5Alpha,12Beta,19Alpha-Spiro(Aspidospermidine-3,5'-Oxazolidin]-15-yl)-5-Ethyl-1,4,5,6,7,8,9,10-Octahydro-5-Hydroxy-2H-3,7-MethanoRefChem:194351
名称をさらに表示
2H-3,7-Methanoazacycloundecino(5,4-b)indole-9-carboxylic acid, 9-((2-beta,3-beta,4-beta,5-alpha,12-beta,19-alpha)-4-(acetyloxy)-3'-(2-chloroethyl)-6,7-didehydro-16-methoxy-1-methyl-2',4'-dioxospiro(aspidospermidine-3,5'-oxazolidin)-15-yl)-5-ethyl-1,4,5,6,7,8,9,10-octahydro-5-hydroxy-, methyl ester, (3R-(3R*,5S*,7R*,9S*))-, sulfate (1:1) (salt)2h-3,7-Methanoazacycloundecino(5,4-Beta)Indole-9-Carboxylic Acid, 9-((2Beta,3Beta,4Beta,5Alpha,12Beta,19Alpha)-4-(Acetyloxy)-3'-(2-Chloroethyl)-6,7-Didehydro-16-Methoxy-1-Methyl-2',4'-Dioxospiro(Aspidospermidine-3,5'-Oxazolidin)-15-Yl)-5-EthyMethyl (3R,5S,7R,9S)-9-(3'-(2-chloroethyl)-6,7-didehydro-4beta-hydroxy-16-methoxy-1-methyl-2',4'-dioxo-2beta,3beta,5alpha,12beta,19alpha-spiro(aspidospermidine-3,5'-oxazolidin)-15-yl)-5-ethyl-1,4,5,6,7,8,9,10-octahydro-5-hydroxy-2H-3,7-methanoazacycloundecino(5,4-b)indole-9-carboxylate 4'-acetate (ester) sulfate (1:1) (salt)Q272666812H-3,7-Methanoazacycloundecino(5,4-b)indole-9-carboxylic acid, 9-((2beta,3beta,4beta,5alpha,12beta,19alpha)-4-(acetyloxy)-3'-(2-chloroethyl)-6,7-didehydro-16-methoxy-1-methyl-2',4'-dioxospiro(aspidospermidine-3,5'-oxazolidin)-15-yl)-5-ethyl-1,4,5,6,7,8,9,10-octahydro-5-hydroxy-, methyl ester, (3R-(3R*,5S*,7R*,9S*))-, sulfate (1:1) (salt)
物性
構造計算による物性
- 極性表面積
- 237 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 16
- 回転可能結合数
- 10
- 重原子数
- 68
- 形式電荷
- 0
- 複雑度
- 1,970
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