Chem
J-GLOBAL ID：201007091020517057   Nikkaji number：J2.881.480A

(4S)-4-[4-[5-[1-(Difluoroboryl)-3,5-dimethyl-1H-pyrrole-2-yl]-5-[3,5-dimethyl-2H-pyrrole-2-ylidene]pentanoylamino]butyl]-6,10,14,18,22,26,30-heptaoxa-3,32,33,34,35,36,37,38-octaazaoctacyclo[27.2.1.15,8.19,12.113,16.117,20.121,24.125,28]octatriacontane-1(31),5(38),7,9(37),11,13(36),15,17(35),19,21(34),23,25(33),27,29(32)-tetradecaene-2-one

(4S)-4-[4-[5-[1-(ジフルオロボリル)-3,5-ジメチル-1H-ピロール-2-イル]-5-[3,5-ジメチル-2H-ピロール-2-イリデン]ペンタノイルアミノ]ブチル]-6,10,14,18,22,26,30-ヘプタオキサ-3,32,33,34,35,36,37,38-オクタアザオクタシクロ[27.2.1.15,8.19,12.113,16.117,20.121,24.125,28]オクタトリアコンタン-1(31),5(38),7,9(37),11,13(36),15,17(35),19,21(34),23,25(33),27,29(32)-テトラデカエン-2-オン
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： C44H38BF2N11O9
Molecular formula furigana： C44-H38-B-F2-N11-O9
Molecular weight： 913.660
InChI： InChI=1S/C44H38BF2N11O9/c1-21-12-23(3)49-35(21)25(36-22(2)13-24(4)58(36)45(46)47)8-7-10-34(59)48-11-6-5-9-26-38-52-29(15-62-38)40-54-31(17-64-40)42-56-33(19-66-42)44-57-32(20-67-44)43-55-30(18-65-43)41-53-28(16-63-41)39-51-27(14-61-39)37(60)50-26/h12-20,26H,5-11H2,1-4H3,(H,48,59)(H,50,60)/t26-/m0/s1
InChI key： DSHUABGBMJCIMR-SANMLTNESA-N
SMILES： CC1=NC(=C(CCCC(=O)NCCCC[C@@H]2NC(=O)c3coc(n3)c3coc(n3)c3coc(n3)c3coc(n3)c3coc(n3)c3coc(n3)c3coc2n3)c2c(C)cc(C)n2B(F)F)C(=C1)C
Systematic name  (3)：
  • (4S)-4-[4-[5-[1-(ジフルオロボリル)-3,5-ジメチル-1H-ピロール-2-イル]-5-[3,5-ジメチル-2H-ピロール-2-イリデン]ペンタノイルアミノ]ブチル]-6,10,14,18,22,26,30-ヘプタオキサ-3,32,33,34,35,36,37,38-オクタアザオクタシクロ[27.2.1.15,8.19,12.113,16.117,20.121,24.125,28]オクタトリアコンタン-1(31),5(38),7,9(37),11,13(36),15,17(35),19,21(34),23,25(33),27,29(32)-テトラデカエン-2-オン
  • 5-[1-(ジフルオロボラニル)-3,5-ジメチル-1H-ピロール-2-イル]-5-(3,5-ジメチル-2H-ピロール-2-イリデン)-N-{4-[(28S)-26-オキソ-3,7,11,15,19,23,30-ヘプタオキサ-27,32,33,34,35,36,37,38-オクタアザオクタシクロ[27.2.1.12,5.16,9.110,13.114,17.118,21.122,25]オクタトリアコンタ-1(31),2(38),4,6(37),8,10(36),12,14(35),16,18(34),20,22(33),24,29(32)-テトラデカエン-28-イル]ブチル}ペンタンアミド
  • 5-[1-(difluoroboranyl)-3,5-dimethyl-1H-pyrrol-2-yl]-5-(3,5-dimethyl-2H-pyrrol-2-ylidene)-N-{4-[(28S)-26-oxo-3,7,11,15,19,23,30-heptaoxa-27,32,33,34,35,36,37,38-octaazaoctacyclo[27.2.1.12,5.16,9.110,13.114,17.118,21.122,25]octatriaconta-1(31),2(38),4,6(37),8,10(36),12,14(35),16,18(34),20,22(33),24,29(32)-tetradecaen-28-yl]butyl}pentanamide
Other name (1)：
  • (4S)-4-[4-[5-[1-(Difluoroboryl)-3,5-dimethyl-1H-pyrrole-2-yl]-5-[3,5-dimethyl-2H-pyrrole-2-ylidene]pentanoylamino]butyl]-6,10,14,18,22,26,30-heptaoxa-3,32,33,34,35,36,37,38-octaazaoctacyclo[27.2.1.15,8.19,12.113,16.117,20.121,24.125,28]octatriacontane-1(31),5(38),7,9(37),11,13(36),15,17(35),19,21(34),23,25(33),27,29(32)-tetradecaene-2-one
Thsaurus map：
Thesaurus Map

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