物質
J-GLOBAL ID：201407084216296850   日化辞番号：J3.300.929A

(2R,4S,5S,7R,9S,10S,12R,14S,15S,17R,19S,20S,22R,24S,25S,27R,29S,30S,32R,34S,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-4,9,14,19,24,29,34-ヘプタカルボキシ-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

(2R,4S,5S,7R,9S,10S,12R,14S,15S,17R,19S,20S,22R,24S,25S,27R,29S,30S,32R,34S,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-4,9,14,19,24,29,34-Heptacarboxy-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
物質タイプ：
物質タイプ
物質タイプは以下の３種類に大別されています。
構造情報あり：構造が明確な物質
構造不確定等：構造が不明または未定の物質
混合物等：混合物、ラセミ化合物や、相対立体配置をもつ化合物等
構造情報あり
分子式： C42H56O42
分子式フリガナ： C42-H56-O42
分子量： 1232.868
InChI： InChI=1S/C42H56O42/c43-1-8(50)36-72-16-3(45)10(52)38(80-23(16)30(59)60)74-18-5(47)12(54)40(82-25(18)32(63)64)76-20-7(49)14(56)42(84-27(20)34(67)68)77-21-6(48)13(55)41(83-28(21)35(69)70)75-19-4(46)11(53)39(81-26(19)33(65)66)73-17-2(44)9(51)37(79-24(17)31(61)62)71-15(1)22(78-36)29(57)58/h1-28,36-56H,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)/t1-,2-,3-,4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,36-,37-,38-,39-,40-,41-,42-/m1/s1
InChI key： XCSJNPVZEFYTGR-BDTRRETFSA-N
SMILES： O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](O[C@@H]1O[C@@H]2C(=O)O)[C@H](O)[C@H]8O)C(=O)O)[C@H](O)[C@H]7O)C(=O)O)[C@H](O)[C@H]6O)C(=O)O)[C@H](O)[C@H]5O)C(=O)O)[C@H](O)[C@H]4O)C(=O)O)[C@H](O)[C@H]3O)C(=O)O
体系名 (3件)：
  • (2R,4S,5S,7R,9S,10S,12R,14S,15S,17R,19S,20S,22R,24S,25S,27R,29S,30S,32R,34S,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-4,9,14,19,24,29,34-ヘプタカルボキシ-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
  • (1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,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-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-5,10,15,20,25,30,35-ヘプタカルボン酸
  • (1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,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-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]nonatetracontane-5,10,15,20,25,30,35-heptacarboxylic acid
その他の名称 (1件)：
  • (2R,4S,5S,7R,9S,10S,12R,14S,15S,17R,19S,20S,22R,24S,25S,27R,29S,30S,32R,34S,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-4,9,14,19,24,29,34-Heptacarboxy-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
シソーラスmap：
シソーラスmap

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