Chem
J-GLOBAL ID：201107071865253101   Nikkaji number：J2.959.651D

Eribulin

エリブリン
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C40H59NO11
Molecular formula furigana： C40-H59-N-O11
Molecular weight： 729.908
InChI： InChI=1S/C40H59NO11/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,23-39,43H,2-3,5-18,41H2,1,4H3/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38?,39+,40+/m1/s1
InChI key： UFNVPOGXISZXJD-RAUUFKSPSA-N
SMILES： CO[C@H]1[C@@H](C[C@H](O)CN)O[C@H]2C[C@H]3O[C@H](C[C@@H](C)C3=C)CC[C@@H]3O[C@H](CC3=C)CC[C@@]34C[C@H]5O[C@@H]6[C@@H](O[C@H]7CC[C@H](CC(=O)C[C@H]12)O[C@@H]7[C@@H]6O3)[C@H]5O4
Systematic name  (3)：
  • (1S,5R,8S,9S,10S,11R,12R,13S,14R,16S,19S,22S,25S,27R,29R,31S,33R,34R)-33-[(2S)-3-アミノ-2-ヒドロキシプロピル]-34-メトキシ-27-メチル-21,28-ビス(メチレン)-5,9:8,12:10,16:11,14:13,16:19,22:25,29-ヘプタエポキシ-32-オキサビシクロ[29.3.0]テトラトリアコンタン-3-オン
  • (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-アミノ-2-ヒドロキシプロピル]-21-メトキシ-14-メチル-8,15-ジメチリデン-2,19,30,34,37,39,40,41-オクタオキサノナシクロ[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]ヘンテトラコンタン-24-オン
  • (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
Other name (3)：
  • (1S,5R,8S,9S,10S,11R,12R,13S,14R,16S,19S,22S,25S,27R,29R,31S,33R,34R)-33-[(2S)-3-Amino-2-hydroxypropyl]-34-methoxy-27-methyl-21,28-bis(methylene)-5,9:8,12:10,16:11,14:13,16:19,22:25,29-heptaepoxy-32-oxabicyclo[29.3.0]tetratriacontane-3-one
  • エリブリン
  • Eribulin
CAS registry number： 253128-41-5
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