Elisidepsin
基本情報
- CAS
681272-30-0- 標準SMILES
C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CC[C@@H](C)CC)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)NC1=O- InChIKey
ZNVCPJPCKSJWDH-UCTDCHLSSA-N- 分子式
- C75H124N14O16
- 平均分子量
- 1,477.9 g/mol
- 単同位体質量
- 1,476.93197392
概要
Elisidepsin is a synthetic cyclodepsipeptide derived from a marine metabolite that exhibits antineoplastic properties. It has a role as an antineoplastic agent.
名称と識別子
- 優先名称
- Elisidepsin
- IUPAC
- (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[[(4S)-4-methylhexanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
名称と別名
Elisidepsin681272-30-00FWR494EC9CHEBI:83152DTXSID501026290elisidepsinaelisidepsineelisidepsinumDepsipeptide PM02734RefChem:136517DTXCID601516242(2R)-N-((2S)-5-amino-1-(((2R,3S)-1-(((3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-((2S)-butan-2-yl)-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl)amino)-3-methyl-1-oxopentan-2-yl)amino)-1-oxopentan-2-yl)-1-((2R)-2-(((2S)-2-(((2S,3R)-3-hydroxy-2-(((2R)-3-methyl-2-(((4S)-4-methylhexanoyl)amino)butanoyl)amino)butanoyl)amino)-3-methylbutanoyl)amino)-3-methylbutanoyl)pyrrolidine-2-carboxamide
名称をさらに表示
L-Valine, N-((4S)-4-methyl-1-oxohexyl)-D-valyl-L-threonyl-L-valyl-D-valyl-D-prolyl-L-ornithyl-D-alloisoleucyl-D-allothreonyl-D-alloisoleucyl-D-valyl-L-phenylalanyl-(2Z)-2-amino-2-butenoyl-, (13-8)-lactone, 2,2,2-trifluoroacetate (1:1)Elisidepsin [INN]UNII-0FWR494EC913,8-Anhydro(N-((4S)-4-Methylhexanoyl)-D-valyl-L-threonyl-L-valyl-D-valyl-D-prolyl-L-ornithyl-D-alloisoleucyl-D-allothreonyl-D-alloisoleucyl-D-valyl-L-phenylalanyl-(2Z)-2-aminobut-2-enoyl-L-valine)ISOKAHALALIDE FELISIDEPSIN [MI]ELISIDEPSIN [WHO-DD]orb1942287
物性
構造計算による物性
- XLogP
- 7.4
- 極性表面積
- 442 Ų
- 水素結合供与体数
- 14
- 水素結合受容体数
- 17
- 回転可能結合数
- 33
- 重原子数
- 105
- 形式電荷
- 0
- 複雑度
- 2,990
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