Chem
J-GLOBAL ID：200907083061468741   Nikkaji number：J2.046.851C

(2R,4R,5S,7R,9R,10S,12R,14R,15S,17R,19R,20S,22R,24R,25S,27R,29R,30S,32R,34R,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-4,9,14,19,24,29-Hexakis(hydroxymethyl)-34-[methyl(thiolatocarbonothioyl)aminomethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-2,5:7,10:12,15:17,20:22,25:27,30:32,35-heptaethano-1,3,6,8,11,13,16,18,21,23,26,28,31,33-tetradecaoxacyclopentatriacontane

(2R,4R,5S,7R,9R,10S,12R,14R,15S,17R,19R,20S,22R,24R,25S,27R,29R,30S,32R,34R,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-4,9,14,19,24,29-ヘキサキス(ヒドロキシメチル)-34-[メチル(チオラトカルボノチオイル)アミノメチル]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-テトラデカヒドロキシ-2,5:7,10:12,15:17,20:22,25:27,30:32,35-ヘプタエタノ-1,3,6,8,11,13,16,18,21,23,26,28,31,33-テトラデカオキサシクロペンタトリアコンタン
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： C44H72NO34S[S-]
Molecular formula furigana： C44-H72-N-O34-S2
Molecular weight： 1223.150
InChI： InChI=1S/C44H73NO34S2/c1-45(44(80)81)2-9-30-16(52)23(59)37(66-9)74-31-10(3-46)68-39(25(61)18(31)54)76-33-12(5-48)70-41(27(63)20(33)56)78-35-14(7-50)72-43(29(65)22(35)58)79-36-15(8-51)71-42(28(64)21(36)57)77-34-13(6-49)69-40(26(62)19(34)55)75-32-11(4-47)67-38(73-30)24(60)17(32)53/h9-43,46-65H,2-8H2,1H3,(H,80,81)/p-1/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-/m1/s1
InChI key： GSKURGNYTPMQBS-QASYHWDUSA-M
SMILES： CN(C[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]1[C@H](O)[C@H]2O)C(=S)[S-]
Systematic name  (3)：
  • (2R,4R,5S,7R,9R,10S,12R,14R,15S,17R,19R,20S,22R,24R,25S,27R,29R,30S,32R,34R,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-4,9,14,19,24,29-ヘキサキス(ヒドロキシメチル)-34-[メチル(チオラトカルボノチオイル)アミノメチル]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-テトラデカヒドロキシ-2,5:7,10:12,15:17,20:22,25:27,30:32,35-ヘプタエタノ-1,3,6,8,11,13,16,18,21,23,26,28,31,33-テトラデカオキサシクロペンタトリアコンタン
  • [メチル({[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-テトラデカヒドロキシ-10,15,20,25,30,35-ヘキサキス(ヒドロキシメチル)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-テトラデカオキサオクタシクロ[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]ノナテトラコンタン-5-イル]メチル})カルバモチオイル]スルファニド
  • [methyl({[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl})carbamothioyl]sulfanide
Other name (1)：
  • (2R,4R,5S,7R,9R,10S,12R,14R,15S,17R,19R,20S,22R,24R,25S,27R,29R,30S,32R,34R,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-4,9,14,19,24,29-Hexakis(hydroxymethyl)-34-[methyl(thiolatocarbonothioyl)aminomethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-2,5:7,10:12,15:17,20:22,25:27,30:32,35-heptaethano-1,3,6,8,11,13,16,18,21,23,26,28,31,33-tetradecaoxacyclopentatriacontane
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