Chem
J-GLOBAL ID：200907078865876601   Nikkaji number：J51.512D

Saframycin Y3

サフラマイシンY3
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： C29H33N5O7
Molecular formula furigana： C29-H33-N5-O7
Molecular weight： 563.611
InChI： InChI=1S/C29H33N5O7/c1-11-23(35)14-8-17-22-21-15(24(36)12(2)28(41-6)26(21)38)7-16(33(22)4)18(9-30)34(17)19(10-32-29(39)13(3)31)20(14)25(37)27(11)40-5/h13,16-19,22H,7-8,10,31H2,1-6H3,(H,32,39)/t13-,16-,17-,18-,19-,22-/m0/s1
InChI key： KLKJKXQSKPPFSJ-SKRGFDASSA-N
SMILES： COC1=C(C)C(=O)C2=C([C@H](CNC(=O)[C@H](C)N)N3[C@@H](C2)[C@@H]2N(C)[C@@H](CC4=C2C(=O)C(=C(C)C4=O)OC)[C@@H]3C#N)C1=O
Systematic name  (3)：
  • (S)-2-アミノ-N-[[[(6S)-7α-シアノ-1,5,6,7,9,10,13,14,14aα,15-デカヒドロ-2,11-ジメトキシ-3,12,16-トリメチル-1,4,10,13-テトラオキソ-6α,15α-エピミノ-4H-イソキノ[3,2-b][3]ベンゾアゾシン]-9β-イル]メチル]プロピオンアミド
  • (2S)-2-アミノ-N-{[(1R,2S,10R,12R,13S)-12-シアノ-7,18-ジメトキシ-6,17,21-トリメチル-5,8,16,19-テトラオキソ-11,21-ジアザペンタシクロ[11.7.1.02,11.04,9.015,20]ヘンイコサ-4(9),6,15(20),17-テトラエン-10-イル]メチル}プロパンアミド
  • (2S)-2-amino-N-{[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl}propanamide
Other name (3)：
  • Saframycin Y3
  • サフラマイシンY3
  • (S)-2-Amino-N-[[(6S)-7α-cyano-1,5,6,7,9,10,13,14,14aα,15-decahydro-2,11-dimethoxy-3,12,16-trimethyl-1,4,10,13-tetraoxo-6α,15α-epimino-4H-isoquino[3,2-b][3]benzazocin-9β-yl]methyl]propionamide
CAS registry number： 98205-62-0
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