Chem
J-GLOBAL ID：200907082341391870   Nikkaji number：J567.948F

IC-101

IC-101
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： C39H66N8O13
Molecular formula furigana： C39-H66-N8-O13
Molecular weight： 855.000
InChI： InChI=1S/C39H66N8O13/c1-9-28-25(15-14-21(2)3)16-17-39(56,60-28)38(8,55)37(54)43-30-31(22(4)5)59-36(53)24(7)47(58)33(50)26-12-10-18-41-44(26)29(48)20-40-32(49)23(6)46(57)34(51)27-13-11-19-42-45(27)35(30)52/h21-28,30-31,41-42,55-58H,9-20H2,1-8H3,(H,40,49)(H,43,54)/t23-,24+,25-,26-,27+,28-,30-,31-,38-,39+/m0/s1
InChI key： YDIQSISNBHYDIP-DWSQMHFSSA-N
SMILES： CC[C@@H]1O[C@](O)(CC[C@@H]1CCC(C)C)[C@@](C)(O)C(=O)N[C@H]1[C@@H](OC(=O)[C@@H](C)N(O)C(=O)[C@@H]2CCCNN2C(=O)CNC(=O)[C@H](C)N(O)C(=O)[C@H]2CCCNN2C1=O)C(C)C
Systematic name  (3)：
  • 18-ヒドロキシ-48-デメトキシ-33β-エチル-43-(2-メチルプロピル)-33-デ[(3S,1E,5E)-3-エチル-1,5-ジメチル-4-オキソ-1,5-ヘプタジエニル]-52-デオキシ-42,50,51,53-テトラノルアジノトリシン
  • (2R)-N-[(6S,9R,16S,17S,20R,23S)-7,21-ジヒドロキシ-6,20-ジメチル-2,5,8,15,19,22-ヘキサオキソ-17-(プロパン-2-イル)-18-オキサ-1,4,7,13,14,21,27-ヘプタアザトリシクロ[21.4.0.09,14]ヘプタコサン-16-イル]-2-[(2R,5S,6S)-6-エチル-2-ヒドロキシ-5-(3-メチルブチル)オキサン-2-イル]-2-ヒドロキシプロパンアミド
  • (2R)-N-[(6S,9R,16S,17S,20R,23S)-7,21-dihydroxy-6,20-dimethyl-2,5,8,15,19,22-hexaoxo-17-(propan-2-yl)-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.09,14]heptacosan-16-yl]-2-[(2R,5S,6S)-6-ethyl-2-hydroxy-5-(3-methylbutyl)oxan-2-yl]-2-hydroxypropanamide
Other name (2)：
  • IC-101
  • 18-Hydroxy-48-demethoxy-33β-ethyl-43-(2-methylpropyl)-33-de[(3S,1E,5E)-3-ethyl-1,5-dimethyl-4-oxo-1,5-heptadienyl]-52-deoxy-42,50,51,53-tetranorazinothricin
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