Chem
J-GLOBAL ID：200907068987980714   Nikkaji number：J1.449.154F

(3R,4S,6R,7S,9R,10S,12R,13S,15R,16S,19R,20S,22R,23S,26S,27R,28S,30R,31S,32R,33S,34S,36R,37S,40S,41R,42E,45R)-3,19,23,26,33,41-Hexamethyl-39,44-bismethylene-3,7:6,10:9,13:12,16:15,20:19,23:22,28:27,31:30,34:33,37:36,40-undecaepoxyheptatetracontane-42,46-diene-1,4,32,41,45-pentol 1,4-bissulfate

(3R,4S,6R,7S,9R,10S,12R,13S,15R,16S,19R,20S,22R,23S,26S,27R,28S,30R,31S,32R,33S,34S,36R,37S,40S,41R,42E,45R)-3,19,23,26,33,41-ヘキサメチル-39,44-ビスメチレン-3,7:6,10:9,13:12,16:15,20:19,23:22,28:27,31:30,34:33,37:36,40-ウンデカエポキシヘプタテトラコンタン-42,46-ジエン-1,4,32,41,45-ペンタオール1,4-ビススルファート
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： C55H82O22S2
Molecular formula furigana： C55-H82-O22-S2
Molecular weight： 1159.360
InChI： InChI=1S/C55H82O22S2/c1-10-30(56)27(2)11-14-51(5,58)50-29(4)19-39-38(72-50)25-46-55(9,75-39)49(57)48-42(71-46)23-41-47(73-48)28(3)12-15-53(7)44(70-41)26-43-54(8,77-53)16-13-31-32(69-43)20-34-33(66-31)21-35-36(67-34)22-40-37(68-35)24-45(76-79(62,63)64)52(6,74-40)17-18-65-78(59,60)61/h10-11,14,28,30-50,56-58H,1-2,4,12-13,15-26H2,3,5-9H3,(H,59,60,61)(H,62,63,64)/b14-11+/t28-,30+,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,43-,44+,45-,46-,47+,48+,49+,50-,51+,52+,53-,54+,55+/m0/s1
InChI key： CWRLIVGLMMHNBD-HVBCBIOESA-N
SMILES： C[C@H]1CC[C@]2(C)O[C@]3(C)CC[C@@H]4O[C@@H]5C[C@@H]6O[C@@H]7C[C@H](OS(=O)(=O)O)[C@@](C)(CCOS(=O)(=O)O)O[C@H]7C[C@H]6O[C@H]5C[C@H]4O[C@H]3C[C@H]2O[C@H]2C[C@H]3O[C@H]4C[C@H]5O[C@@H](C(=C)C[C@@H]5O[C@@]4(C)[C@H](O)[C@@H]3O[C@H]12)[C@](C)(O)/C=C/C(=C)[C@H](O)C=C
Systematic name  (3)：
  • (3R,4S,6R,7S,9R,10S,12R,13S,15R,16S,19R,20S,22R,23S,26S,27R,28S,30R,31S,32R,33S,34S,36R,37S,40S,41R,42E,45R)-3,19,23,26,33,41-ヘキサメチル-39,44-ビスメチレン-3,7:6,10:9,13:12,16:15,20:19,23:22,28:27,31:30,34:33,37:36,40-ウンデカエポキシヘプタテトラコンタン-42,46-ジエン-1,4,32,41,45-ペンタオール1,4-ビススルファート
  • [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35S,37S,40S,42R,44S,46R,48S)-40-[(2R,3E,6R)-2,6-ジヒドロキシ-5-メチリデンオクタ-3,7-ジエン-2-イル]-34-ヒドロキシ-13,25,27,30,35-ペンタメチル-39-メチリデン-13-[2-(スルホオキシ)エチル]-4,8,12,17,21,26,32,36,41,45,49-ウンデカオキサウンデカシクロ[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]ノナテトラコンタン-14-イル]オキシダンスルホン酸
  • [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35S,37S,40S,42R,44S,46R,48S)-40-[(2R,3E,6R)-2,6-dihydroxy-5-methylideneocta-3,7-dien-2-yl]-34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl]oxidanesulfonic acid
Other name (1)：
  • (3R,4S,6R,7S,9R,10S,12R,13S,15R,16S,19R,20S,22R,23S,26S,27R,28S,30R,31S,32R,33S,34S,36R,37S,40S,41R,42E,45R)-3,19,23,26,33,41-Hexamethyl-39,44-bismethylene-3,7:6,10:9,13:12,16:15,20:19,23:22,28:27,31:30,34:33,37:36,40-undecaepoxyheptatetracontane-42,46-diene-1,4,32,41,45-pentol 1,4-bissulfate
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