Chem
J-GLOBAL ID：201607010754401150   Nikkaji number：J3.530.948I

1,1′-[26,28-Dihydroxy-5,11,17,23-tetrakis(tert-butyl)pentacyclo[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-dodecaene-25,27-diylbis[oxy(3,1-propanediyl)]]bis[3-(4-ethynylphenyl)urea]

1,1′-[26,28-ジヒドロキシ-5,11,17,23-テトラキス(tert-ブチル)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-ジイルビス[オキシ(3,1-プロパンジイル)]]ビス[3-(4-エチニルフェニル)尿素]
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： C68H80N4O6
Molecular formula furigana： C68-H80-N4-O6
Molecular weight： 1049.410
InChI： InChI=1S/C68H80N4O6/c1-15-43-19-23-57(24-20-43)71-63(75)69-27-17-29-77-61-49-31-45-35-53(65(3,4)5)37-47(59(45)73)33-51-41-56(68(12,13)14)42-52(62(51)78-30-18-28-70-64(76)72-58-25-21-44(16-2)22-26-58)34-48-38-54(66(6,7)8)36-46(60(48)74)32-50(61)40-55(39-49)67(9,10)11/h1-2,19-26,35-42,73-74H,17-18,27-34H2,3-14H3,(H2,69,71,75)(H2,70,72,76)
InChI key： RSWODPXANIXBNC-UHFFFAOYSA-N
SMILES： CC(C)(C)c1cc2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc(c1)c2O)c5OCCCNC(=O)Nc1ccc(cc1)C#C)C(C)(C)C)c4O)C(C)(C)C)c3OCCCNC(=O)Nc1ccc(cc1)C#C)C(C)(C)C
Systematic name  (3)：
  • 1,1′-[26,28-ジヒドロキシ-5,11,17,23-テトラキス(tert-ブチル)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-ジイルビス[オキシ(3,1-プロパンジイル)]]ビス[3-(4-エチニルフェニル)尿素]
  • 1-(4-エチニルフェニル)-3-(3-{[5,11,17,23-テトラ-tert-ブチル-27-(3-{[(4-エチニルフェニル)カルバモイル]アミノ}プロポキシ)-26,28-ジヒドロキシペンタシクロ[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]オキシ}プロピル)尿素
  • 1-(4-ethynylphenyl)-3-(3-{[5,11,17,23-tetra-tert-butyl-27-(3-{[(4-ethynylphenyl)carbamoyl]amino}propoxy)-26,28-dihydroxypentacyclo[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]oxy}propyl)urea
Other name (1)：
  • 1,1′-[26,28-Dihydroxy-5,11,17,23-tetrakis(tert-butyl)pentacyclo[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-dodecaene-25,27-diylbis[oxy(3,1-propanediyl)]]bis[3-(4-ethynylphenyl)urea]
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