Chem
J-GLOBAL ID：200907051056551461   Nikkaji number：J2.207.972G

Toxiferine

トキシフェリン
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： C40H46N2[N+]2O2
Molecular formula furigana： C40-H46-N4-O2
Molecular weight： 614.833
InChI： InChI=1S/C40H46N4O2/c1-43-15-13-39-31-7-3-5-9-33(31)41-22-30-28-20-36-40(14-16-44(36,2)24-26(28)12-18-46)32-8-4-6-10-34(32)42(38(30)40)21-29(37(39)41)27(19-35(39)43)25(23-43)11-17-45/h3-12,27-28,35-36,45-46H,13-24H2,1-2H3/q+2/b25-11+,26-12+/t27-,28-,35-,36-,39+,40+,43-,44-/m0/s1
InChI key： RZIAOXYHSNCEEJ-XTNGGLGASA-N
SMILES： C[N@@+]12CC[C@@]34[C@@H]1C[C@@H](/C(=C/CO)/C2)C1=C3N(CC2=C3N(C1)c1ccccc1[C@]13CC[N@@+]3(C)C/C(=C\CO)/[C@@H]2C[C@@H]13)c1ccccc41
Systematic name  (3)：
  • 2,2′,16,16′-テトラデヒドロ-16,16′,17,17′-テトラヒドロトキシフェリンI
  • (1R,11S,13S,14S,17R,27S,28Z,30S,33S,37Z)-28,37-ビス(2-ヒドロキシエチリデン)-14,30-ジメチル-8,14,24,30-テトラアザウンデカシクロ[25.5.2.211,14.11,8.110,17.02,7.013,17.018,23.030,33.024,35.026,38]オクタトリアコンタ-2,4,6,10(35),18,20,22,26(38)-オクタエン-14,30-ジイウム
  • (1R,11S,13S,14S,17R,27S,28Z,30S,33S,37Z)-28,37-bis(2-hydroxyethylidene)-14,30-dimethyl-8,14,24,30-tetraazaundecacyclo[25.5.2.211,14.11,8.110,17.02,7.013,17.018,23.030,33.024,35.026,38]octatriaconta-2,4,6,10(35),18,20,22,26(38)-octaene-14,30-diium
Other name (3)：
  • 2,2′,16,16′-Tetradehydro-16,16′,17,17′-tetrahydrotoxiferine I
  • トキシフェリン
  • Toxiferine
CAS registry number： 302-30-7
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