Chem
J-GLOBAL ID:200907016316363540   Nikkaji number:J1.490.613D

(3R)-1,3β,6β,10,13,15α-Hexamethyl-9α,12α-[methylene(4-methoxy-1,3-phenylene)oxy(1,4-phenylene)methylene]-18α-(4-methoxybenzyl)-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexaone

(3R)-1,3β,6β,10,13,15α-ヘキサメチル-9α,12α-[メチレン(4-メトキシ-1,3-フェニレン)オキシ(1,4-フェニレン)メチレン]-18α-(4-メトキシベンジル)-1,4,7,10,13,16-ヘキサアザシクロオクタデカン-2,5,8,11,14,17-ヘキサオン
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: C41H50N6O9
Molecular formula furigana: C41-H50-N6-O9
Molecular weight: 770.884
InChI: InChI=1S/C41H50N6O9/c1-23-36(48)43-24(2)39(51)45(4)31(19-26-9-14-29(54-7)15-10-26)38(50)44-25(3)40(52)47(6)33-20-27-11-16-30(17-12-27)56-35-22-28(13-18-34(35)55-8)21-32(37(49)42-23)46(5)41(33)53/h9-18,22-25,31-33H,19-21H2,1-8H3,(H,42,49)(H,43,48)(H,44,50)/t23-,24-,25+,31+,32+,33+/m1/s1
InChI key: MBQKTLYFUYNAPZ-QYBUKCOVSA-N
SMILES: COc1ccc(C[C@@H]2N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H]3Cc4ccc(OC)c(Oc5ccc(C[C@H](N(C)C(=O)[C@H](C)NC2=O)C(=O)N3C)cc5)c4)cc1
Systematic name  (5):
  • (1S,4R,7R,10S,13S,16S)-4,7,9,13,15,29-ヘキサメチル-10-(4-メトキシベンジル)-24-メトキシ-3,6,9,12,15,29-ヘキサアザ-22-オキサテトラシクロ[14.12.2.218,21.123,27]トリトリアコンタ-18,20,23,25,27(31),32-ヘキサエン-2,5,8,11,14,30-ヘキサオン
  • (2R,5R,8S,11S,14S,27S)-2,5,7,11,13,29-ヘキサメチル-8-(4-メトキシベンジル)-22-メトキシ-27,14-(エピミノメタノ)-16,19-エテノ-21,25-メテノ-20-オキサ-1,4,7,10,13-ペンタアザシクロオクタコサン-16,18,21,23-テトラエン-3,6,9,12,28,30-ヘキサオン
  • (3R)-1,3β,6β,10,13,15α-ヘキサメチル-9α,12α-[メチレン(4-メトキシ-1,3-フェニレン)オキシ(1,4-フェニレン)メチレン]-18α-(4-メトキシベンジル)-1,4,7,10,13,16-ヘキサアザシクロオクタデカン-2,5,8,11,14,17-ヘキサオン
  • (1S,4R,7R,10S,13S,16S)-24-メトキシ-10-[(4-メトキシフェニル)メチル]-4,7,9,13,15,29-ヘキサメチル-22-オキサ-3,6,9,12,15,29-ヘキサアザテトラシクロ[14.12.2.218,21.123,27]トリトリアコンタ-18,20,23(31),24,26,32-ヘキサエン-2,5,8,11,14,30-ヘキサオン
  • (1S,4R,7R,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone
Other name (3):
  • (1S,4R,7R,10S,13S,16S)-4,7,9,13,15,29-Hexamethyl-10-(4-methoxybenzyl)-24-methoxy-3,6,9,12,15,29-hexaaza-22-oxatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexaone
  • (2R,5R,8S,11S,14S,27S)-2,5,7,11,13,29-Hexamethyl-8-(4-methoxybenzyl)-22-methoxy-27,14-(epiminomethano)-16,19-etheno-21,25-metheno-20-oxa-1,4,7,10,13-pentaazacyclooctacosane-16,18,21,23-tetraene-3,6,9,12,28,30-hexaone
  • (3R)-1,3β,6β,10,13,15α-Hexamethyl-9α,12α-[methylene(4-methoxy-1,3-phenylene)oxy(1,4-phenylene)methylene]-18α-(4-methoxybenzyl)-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexaone
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