Chem
J-GLOBAL ID：200907079169693779   Nikkaji number：J2.046.849A

(2R,4R,5S,7R,9R,10S,12R,14R,15S,17R,19R,20S,22R,24R,25S,27R,29R,30S,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-4,9,14,19,24,29-Hexakis(hydroxymethyl)-31,33,34,35,36,37,38,39,40,41,42-undecahydroxy-32-[methyl(thiolatocarbonothioyl)amino]-2,5:7,10:12,15:17,20:22,25:27,30-hexaethano-1,3,6,8,11,13,16,18,21,23,26,28-dodecaoxacyclotriacontane

(2R,4R,5S,7R,9R,10S,12R,14R,15S,17R,19R,20S,22R,24R,25S,27R,29R,30S,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-4,9,14,19,24,29-ヘキサキス(ヒドロキシメチル)-31,33,34,35,36,37,38,39,40,41,42-ウンデカヒドロキシ-32-[メチル(チオラトカルボノチオイル)アミノ]-2,5:7,10:12,15:17,20:22,25:27,30-ヘキサエタノ-1,3,6,8,11,13,16,18,21,23,26,28-ドデカオキサシクロトリアコンタン
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： C38H62NO29S[S-]
Molecular formula furigana： C38-H62-N-O29-S2
Molecular weight： 1061.010
InChI： InChI=1S/C38H63NO29S2/c1-39(38(69)70)14-15(46)26-8(2-40)57-32(14)63-27-9(3-41)58-34(21(52)16(27)47)65-29-11(5-43)60-36(23(54)18(29)49)67-31-13(7-45)62-37(25(56)20(31)51)68-30-12(6-44)61-35(24(55)19(30)50)66-28-10(4-42)59-33(64-26)22(53)17(28)48/h8-37,40-56H,2-7H2,1H3,(H,69,70)/p-1/t8-,9-,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-/m1/s1
InChI key： BNTQTWGWIDYFHW-KMMAZWHBSA-M
SMILES： CN([C@@H]1[C@@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O[C@H]1O[C@@H]2CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(=S)[S-]
Systematic name  (3)：
  • (2R,4R,5S,7R,9R,10S,12R,14R,15S,17R,19R,20S,22R,24R,25S,27R,29R,30S,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-4,9,14,19,24,29-ヘキサキス(ヒドロキシメチル)-31,33,34,35,36,37,38,39,40,41,42-ウンデカヒドロキシ-32-[メチル(チオラトカルボノチオイル)アミノ]-2,5:7,10:12,15:17,20:22,25:27,30-ヘキサエタノ-1,3,6,8,11,13,16,18,21,23,26,28-ドデカオキサシクロトリアコンタン
  • {メチル[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,33,34,35,36,37,38,39,40,41,42-ウンデカヒドロキシ-5,10,15,20,25,30-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-ドデカオキサヘプタシクロ[26.2.2.23,6.28,11.213,16.218,21.223,26]ドテトラコンタン-32-イル]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,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl]carbamothioyl}sulfanide
Other name (1)：
  • (2R,4R,5S,7R,9R,10S,12R,14R,15S,17R,19R,20S,22R,24R,25S,27R,29R,30S,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-4,9,14,19,24,29-Hexakis(hydroxymethyl)-31,33,34,35,36,37,38,39,40,41,42-undecahydroxy-32-[methyl(thiolatocarbonothioyl)amino]-2,5:7,10:12,15:17,20:22,25:27,30-hexaethano-1,3,6,8,11,13,16,18,21,23,26,28-dodecaoxacyclotriacontane
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