Chem
J-GLOBAL ID：200907094965285150   Nikkaji number：J37.189K

Chetocin

ケトシン
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： C30H28N6O6S4
Molecular formula furigana： C30-H28-N6-O6-S4
Molecular weight： 696.830
InChI： InChI=1S/C30H28N6O6S4/c1-33-21(39)27-11-25(15-7-3-5-9-17(15)31-19(25)35(27)23(41)29(33,13-37)45-43-27)26-12-28-22(40)34(2)30(14-38,46-44-28)24(42)36(28)20(26)32-18-10-6-4-8-16(18)26/h3-10,19-20,31-32,37-38H,11-14H2,1-2H3/t19-,20-,25+,26+,27+,28+,29+,30+/m1/s1
InChI key： PZPPOCZWRGNKIR-PNVYSBBASA-N
SMILES： CN1C(=O)[C@@]23C[C@]4([C@H](Nc5ccccc45)N2C(=O)[C@]1(CO)SS3)[C@]12C[C@]34SS[C@](CO)(N(C)C3=O)C(=O)N4[C@H]1Nc1ccccc21
Systematic name  (5)：
  • ケトシン
  • (+)-ケトシン
  • 2,2′-ジメチル-3,3′-ビス(ヒドロキシメチル)-10b,10b′-ビ[(3S,10bR)-5aα,6,10b,11-テトラヒドロ-3β,11aβ-ジチオ-2H-ピラジノ[1′,2′:1,5]ピロロ[2,3-b]インドール-1,4(3H,11aH)-ジオン]
  • (1S,3R,11R,14S)-14-(ヒドロキシメチル)-3-[(1S,3R,11R,14S)-14-(ヒドロキシメチル)-18-メチル-13,17-ジオキソ-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-3-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,3R,11R,14S)-14-(hydroxymethyl)-3-[(1S,3R,11R,14S)-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-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 (7)：
  • Chetocin
  • Chaetocin
  • カエトシン
  • (+)-Chetocin
  • 2,2′-Dimethyl-3,3′-bis(hydroxymethyl)-10b,10b′-bi[(3S,10bR)-5aα,6,10b,11-tetrahydro-3β,11aβ-dithio-2H-pyrazino[1′,2′:1,5]pyrrolo[2,3-b]indole-1,4(3H,11aH)-dione]
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CAS registry number： 28097-03-2
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