Chem
J-GLOBAL ID：200907050920579814   Nikkaji number：J2.734.918H

2-[[5-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-yl]pentanoyl]amino]acetic acid (2Z,5S,6S,7R,8R,9R,11S,12R,13Z,15S,16R,18Z,20S,21R,23Z,26S,27R,29R,30S,31R,33S,34R,36R,38S,39R,41S,42R,43S,44S,45S,46R,47S,48S,49S,51S)-29,44,51-trihydroxy-30,36,43,47,48-pentamethyl-1,6:5,9:8,12:11,16:15,21:20,27:26,31:30,34:33,39:38,42:41,46:45,49:49,52-tridecaepoxydopentacontane-2,13,18,23-tetraene-7-yl ester

2-[[5-[(3aS,4S,6aR)-ヘキサヒドロ-2-オキソ-1H-チエノ[3,4-d]イミダゾール-4-イル]ペンタノイル]アミノ]酢酸(2Z,5S,6S,7R,8R,9R,11S,12R,13Z,15S,16R,18Z,20S,21R,23Z,26S,27R,29R,30S,31R,33S,34R,36R,38S,39R,41S,42R,43S,44S,45S,46R,47S,48S,49S,51S)-29,44,51-トリヒドロキシ-30,36,43,47,48-ペンタメチル-1,6:5,9:8,12:11,16:15,21:20,27:26,31:30,34:33,39:38,42:41,46:45,49:49,52-トリデカエポキシドペンタコンタン-2,13,18,23-テトラエン-7-イル
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： C69H99N3O20S
Molecular formula furigana： C69-H99-N3-O20-S
Molecular weight： 1322.610
InChI： InChI=1S/C69H99N3O20S/c1-33-23-46-48(26-52-61(88-46)35(3)60(77)65-62(89-52)34(2)36(4)69(92-65)29-37(73)31-80-69)85-50-28-56-68(5,91-51(50)24-33)55(74)27-49-42(86-56)14-7-6-13-39-40(83-49)16-12-17-41-43(81-39)20-21-44-47(82-41)25-53-64(87-44)66(63-45(84-53)15-10-11-22-79-63)90-58(76)30-70-57(75)19-9-8-18-54-59-38(32-93-54)71-67(78)72-59/h6-7,10-12,16,20-21,33-56,59-66,73-74,77H,8-9,13-15,17-19,22-32H2,1-5H3,(H,70,75)(H2,71,72,78)/b7-6-,16-12-/t33-,34+,35+,36+,37+,38+,39-,40+,41-,42+,43+,44-,45+,46+,47+,48-,49-,50+,51-,52+,53-,54+,55-,56-,59+,60+,61-,62-,63+,64-,65+,66-,68+,69+/m1/s1
InChI key： NLJAWDCRAPEKSC-LAVGRXSRSA-N
SMILES： C[C@H]1[C@H](C)[C@]2(C[C@H](O)CO2)O[C@@H]2[C@@H]1O[C@H]1C[C@H]3O[C@H]4C[C@H]5O[C@H]6C/C=C\C[C@H]7O[C@H]8C=C[C@H]9O[C@@H]%10[C@@H](C[C@@H]9O[C@@H]8CC=C[C@@H]7O[C@@H]6C[C@@H](O)[C@]5(C)O[C@@H]4C[C@H](C)C[C@@H]3O[C@@H]1[C@@H](C)[C@@H]2O)O[C@H]1CC=CCO[C@@H]1[C@H]%10OC(=O)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Systematic name  (3)：
  • 2-[[5-[(3aS,4S,6aR)-ヘキサヒドロ-2-オキソ-1H-チエノ[3,4-d]イミダゾール-4-イル]ペンタノイル]アミノ]酢酸(2Z,5S,6S,7R,8R,9R,11S,12R,13Z,15S,16R,18Z,20S,21R,23Z,26S,27R,29R,30S,31R,33S,34R,36R,38S,39R,41S,42R,43S,44S,45S,46R,47S,48S,49S,51S)-29,44,51-トリヒドロキシ-30,36,43,47,48-ペンタメチル-1,6:5,9:8,12:11,16:15,21:20,27:26,31:30,34:33,39:38,42:41,46:45,49:49,52-トリデカエポキシドペンタコンタン-2,13,18,23-テトラエン-7-イル
  • (1R,3S,4Z,4'S,7R,9S,11R,13S,19S,20R,21R,23R,26S,28R,30Z,33S,35R,37S,39R,41S,43R,44S,45S,46S,48S,49S,50S,51R,53S,55R,57R,59S,60R)-4',49,60-トリヒドロキシ-44,45,50,55,59-ペンタメチル-2,8,12,18,22,27,34,38,42,47,52,58-ドデカオキサスピロ[ドデカシクロ[31.28.0.03,28.07,26.09,23.011,21.013,19.035,59.037,57.039,53.041,51.043,48]ヘンヘキサコンタン-46,2'-オキソラン]-4,15,24,30-テトラエン-20-イル 2-{5-[(3aS,4S,6aR)-2-オキソ-ヘキサヒドロ-1H-チエノ[3,4-d]イミダゾール-4-イル]ペンタンアミド}アセタート
  • (1R,3S,4Z,4'S,7R,9S,11R,13S,19S,20R,21R,23R,26S,28R,30Z,33S,35R,37S,39R,41S,43R,44S,45S,46S,48S,49S,50S,51R,53S,55R,57R,59S,60R)-4',49,60-trihydroxy-44,45,50,55,59-pentamethyl-2,8,12,18,22,27,34,38,42,47,52,58-dodecaoxaspiro[dodecacyclo[31.28.0.03,28.07,26.09,23.011,21.013,19.035,59.037,57.039,53.041,51.043,48]henhexacontane-46,2'-oxolane]-4,15,24,30-tetraen-20-yl 2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}acetate
Other name (1)：
  • 2-[[5-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-yl]pentanoyl]amino]acetic acid (2Z,5S,6S,7R,8R,9R,11S,12R,13Z,15S,16R,18Z,20S,21R,23Z,26S,27R,29R,30S,31R,33S,34R,36R,38S,39R,41S,42R,43S,44S,45S,46R,47S,48S,49S,51S)-29,44,51-trihydroxy-30,36,43,47,48-pentamethyl-1,6:5,9:8,12:11,16:15,21:20,27:26,31:30,34:33,39:38,42:41,46:45,49:49,52-tridecaepoxydopentacontane-2,13,18,23-tetraene-7-yl ester
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