Chem
J-GLOBAL ID：201607011502498581   Nikkaji number：J3.526.169I

N-[2-[[4-[5-[2-(4,4-Difluoro-1,3,5,7-tetramethyl-3a-aza-4a-azonia-4-bora(IV)-s-indacene-8-yl)phenyl]-2H-tetrazole-2-yl]phenoxy]acetylamino]ethyl]-2-[methyl[(2S,3R,4R,6R)-2,6-(5-oxo-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-12,13-diyl)-3-methoxy-2-methyltetrahydro-2H-pyran-4-yl]amino]acetamide

N-[2-[[4-[5-[2-(4,4-ジフルオロ-1,3,5,7-テトラメチル-3a-アザ-4a-アゾニア-4-ボラ(IV)-s-インダセン-8-イル)フェニル]-2H-テトラゾール-2-イル]フェノキシ]アセチルアミノ]エチル]-2-[メチル[(2S,3R,4R,6R)-2,6-(5-オキソ-6,7,12,13-テトラヒドロ-5H-インドロ[2,3-a]ピロロ[3,4-c]カルバゾール-12,13-ジイル)-3-メトキシ-2-メチルテトラヒドロ-2H-ピラン-4-イル]アミノ]アセトアミド
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： C60H57BF2N11[N+]O6
Molecular formula furigana： C60-H57-B-F2-N12-O6
Molecular weight： 1091.000
InChI： InChI=1S/C60H57BF2N12O6/c1-32-26-34(3)73-53(32)52(54-33(2)27-35(4)74(54)61(73,62)63)38-14-8-9-15-39(38)58-67-69-75(68-58)36-20-22-37(23-21-36)80-31-47(77)65-25-24-64-46(76)30-70(6)45-28-48-71-43-18-12-10-16-40(43)50-51-42(29-66-59(51)78)49-41-17-11-13-19-44(41)72(56(49)55(50)71)60(5,81-48)57(45)79-7/h8-23,26-27,45,48,57H,24-25,28-31H2,1-7H3,(H,64,76)(H,65,77)(H,66,78)/q+1/t45-,48-,57-,60+/m1/s1
InChI key： BBRYUVJPQHCVKY-QZYHKQSBSA-N
SMILES： CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)CC(=O)NCCNC(=O)COc1ccc(cc1)n1nnc(n1)c1ccccc1C1=C2C(=CC(=[N+]2[B](F)(F)n2c(C)cc(C)c12)C)C
Systematic name  (3)：
  • N-[2-[[4-[5-[2-(4,4-ジフルオロ-1,3,5,7-テトラメチル-3a-アザ-4a-アゾニア-4-ボラ(IV)-s-インダセン-8-イル)フェニル]-2H-テトラゾール-2-イル]フェノキシ]アセチルアミノ]エチル]-2-[メチル[(2S,3R,4R,6R)-2,6-(5-オキソ-6,7,12,13-テトラヒドロ-5H-インドロ[2,3-a]ピロロ[3,4-c]カルバゾール-12,13-ジイル)-3-メトキシ-2-メチルテトラヒドロ-2H-ピラン-4-イル]アミノ]アセトアミド
  • 2,2-ジフルオロ-8-(2-{2-[4-({[2-(2-{[(2S,3R,4R,6R)-3-メトキシ-2-メチル-16-オキソ-29-オキサ-1,7,17-トリアザオクタシクロ[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]ノナコサ-8,10,12,14(28),15(19),20(27),21(26),22,24-ノナエン-4-イル](メチル)アミノ}アセトアミド)エチル]カルバモイル}メトキシ)フェニル]-2H-1,2,3,4-テトラゾール-5-イル}フェニル)-4,6,10,12-テトラメチル-1λ5,3-ジアザ-2λ4-ボラトリシクロ[7.3.0.03,7]ドデカ-1(12),4,6,8,10-ペンタエン-1-イリウム
  • 2,2-difluoro-8-(2-{2-[4-({[2-(2-{[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14(28),15(19),20(27),21(26),22,24-nonaen-4-yl](methyl)amino}acetamido)ethyl]carbamoyl}methoxy)phenyl]-2H-1,2,3,4-tetrazol-5-yl}phenyl)-4,6,10,12-tetramethyl-1λ5,3-diaza-2λ4-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-1-ylium
Other name (1)：
  • N-[2-[[4-[5-[2-(4,4-Difluoro-1,3,5,7-tetramethyl-3a-aza-4a-azonia-4-bora(IV)-s-indacene-8-yl)phenyl]-2H-tetrazole-2-yl]phenoxy]acetylamino]ethyl]-2-[methyl[(2S,3R,4R,6R)-2,6-(5-oxo-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-12,13-diyl)-3-methoxy-2-methyltetrahydro-2H-pyran-4-yl]amino]acetamide
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