Chem
J-GLOBAL ID：200907071718621393   Nikkaji number：J40.718F

Chaetomin

ケトミン
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： C31H30N6O6S4
Molecular formula furigana： C31-H30-N6-O6-S4
Molecular weight： 710.860
InChI： InChI=1S/C31H30N6O6S4/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-46-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,47-45-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22?,27-,28-,29-,30-,31-/m0/s1
InChI key： ZRZWBWPDBOVIGQ-MNMOJECQSA-N
SMILES： CN1C(=O)[C@@]23C[C@]4(C(Nc5ccccc45)N2C(=O)[C@]1(CO)SS3)n1cc(C[C@]23SS[C@](CO)(N(C)C2=O)C(=O)N3C)c2ccccc12
Systematic name  (3)：
  • ケトミン
  • (1S,3S,14S)-14-(ヒドロキシメチル)-3-(3-{[(1S,4S)-4-(ヒドロキシメチル)-5,7-ジメチル-6,8-ジオキソ-2,3-ジチア-5,7-ジアザビシクロ[2.2.2]オクタン-1-イル]メチル}-1H-インドール-1-イル)-18-メチル-15,16-ジチア-10,12,18-トリアザペンタシクロ[12.2.2.01,12.03,11.04,9]オクタデカ-4,6,8-トリエン-13,17-ジオン
  • (1S,3S,14S)-14-(hydroxymethyl)-3-(3-{[(1S,4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl}-1H-indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
Other name (3)：
  • Chetomin
  • カエトミン
  • Chaetomin
CAS registry number： 1403-36-7
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