Chem
J-GLOBAL ID：200907067081118709   Nikkaji number：J1.811.402J

1,1′-(26,28-Dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecene-25,27-diyloxy)bis[(7R,10S,13R)-7-isobutyl-10-(tert-butoxymethyl)-13-methyl-19-(1-pyrenyl)-3,6,9,12,15-pentaazanonadecane-2,8,11,14,16-pentone]

1,1′-(26,28-ジメトキシペンタシクロ[19.3.1.13,7.19,13.115,19]オクタコサ-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-ドデカエン-25,27-ジイルオキシ)ビス[(7R,10S,13R)-7-イソブチル-10-(tert-ブトキシメチル)-13-メチル-19-(1-ピレニル)-3,6,9,12,15-ペンタアザノナデカン-2,8,11,14,16-ペンタオン]
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： C110H130N10O15
Molecular formula furigana： C110-H130-N10-O15
Molecular weight： 1832.305
InChI： InChI=1S/C110H130N10O15/c1-65(2)55-88(105(127)117-90(62-134-109(7,8)9)107(129)115-67(5)103(125)119-92(121)37-21-23-69-39-41-75-45-43-71-25-15-27-73-47-49-85(69)98(75)96(71)73)111-51-53-113-94(123)61-87-77-29-17-30-78(87)58-80-32-19-34-82(101(80)132-14)60-84-36-20-35-83(59-81-33-18-31-79(57-77)100(81)131-13)102(84)133-64-95(124)114-54-52-112-89(56-66(3)4)106(128)118-91(63-135-110(10,11)12)108(130)116-68(6)104(126)120-93(122)38-22-24-70-40-42-76-46-44-72-26-16-28-74-48-50-86(70)99(76)97(72)74/h15-20,25-36,39-50,65-68,88-91,111-112H,21-24,37-38,51-64H2,1-14H3,(H,113,123)(H,114,124)(H,115,129)(H,116,130)(H,117,127)(H,118,128)(H,119,121,125)(H,120,122,126)/t67-,68-,88-,89-,90+,91+/m1/s1
InChI key： SGBLEZDZUWARRI-AFSCGHRISA-N
SMILES： COc1c2Cc3cccc(Cc4cccc(Cc5cccc(Cc1ccc2)c5OCC(=O)NCCN[C@H](CC(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@H](C)C(=O)NC(=O)CCCc1ccc2ccc5cccc6ccc1c2c56)c4OC)c3CC(=O)NCCN[C@H](CC(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@H](C)C(=O)NC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34
Systematic name  (3)：
  • 1,1′-(26,28-ジメトキシペンタシクロ[19.3.1.13,7.19,13.115,19]オクタコサ-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-ドデカエン-25,27-ジイルオキシ)ビス[(7R,10S,13R)-7-イソブチル-10-(tert-ブトキシメチル)-13-メチル-19-(1-ピレニル)-3,6,9,12,15-ペンタアザノナデカン-2,8,11,14,16-ペンタオン]
  • (2R)-N-[(1S)-2-(tert-ブトキシ)-1-{[(2R)-1-オキソ-1-[4-(ピレン-1-イル)ブタンアミド]プロパン-2-イル]カルバモイル}エチル]-2-({2-[2-(27-{[(2-{[(1R)-1-{[(1S)-2-(tert-ブトキシ)-1-{[(2R)-1-オキソ-1-[4-(ピレン-1-イル)ブタンアミド]プロパン-2-イル]カルバモイル}エチル]カルバモイル}-3-メチルブチル]アミノ}エチル)カルバモイル]メトキシ}-26,28-ジメトキシペンタシクロ[19.3.1.13,7.19,13.115,19]オクタコサ-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-ドデカエン-25-イル)アセトアミド]エチル}アミノ)-4-メチルペンタンアミド
  • (2R)-N-[(1S)-2-(tert-butoxy)-1-{[(2R)-1-oxo-1-[4-(pyren-1-yl)butanamido]propan-2-yl]carbamoyl}ethyl]-2-({2-[2-(27-{[(2-{[(1R)-1-{[(1S)-2-(tert-butoxy)-1-{[(2R)-1-oxo-1-[4-(pyren-1-yl)butanamido]propan-2-yl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]amino}ethyl)carbamoyl]methoxy}-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaen-25-yl)acetamido]ethyl}amino)-4-methylpentanamide
Other name (1)：
  • 1,1′-(26,28-Dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecene-25,27-diyloxy)bis[(7R,10S,13R)-7-isobutyl-10-(tert-butoxymethyl)-13-methyl-19-(1-pyrenyl)-3,6,9,12,15-pentaazanonadecane-2,8,11,14,16-pentone]
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