Chem
J-GLOBAL ID：200907027046311413
Nikkaji number：J1.359.020F
(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-bis(sulfuric acid sodium)45-[(S)-2-methoxy-2-(trifluoromethyl)-2-phenylacetate] salt
(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(硫酸ナトリウム)45-[(S)-2-メトキシ-2-(トリフルオロメチル)-2-フェニルアセタート]
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
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
Molecular formula： C65H87F3Na2O24S2
Molecular formula furigana： C65-H87-F3-NA2-O24-S2
Molecular weight： 1419.480
InChI：
InChI=1S/C65H89F3O24S2.2Na/c1-11-37(87-58(70)64(78-10,65(66,67)68)36-15-13-12-14-16-36)33(2)17-20-59(5,71)57-35(4)25-46-45(86-57)31-53-63(9,90-46)56(69)55-49(85-53)29-48-54(88-55)34(3)18-21-61(7)51(84-48)32-50-62(8,92-61)22-19-38-39(83-50)26-41-40(80-38)27-42-43(81-41)28-47-44(82-42)30-52(91-94(75,76)77)60(6,89-47)23-24-79-93(72,73)74;;/h11-17,20,34,37-57,69,71H,1-2,4,18-19,21-32H2,3,5-10H3,(H,72,73,74)(H,75,76,77);;/q;2*+1/p-2/b20-17+;;/t34-,37+,38-,39+,40+,41-,42-,43+,44+,45+,46-,47-,48-,49+,50-,51+,52-,53-,54+,55+,56+,57-,59+,60+,61-,62+,63+,64-;;/m0../s1
InChI key：
CETUECZXGDDQFK-DVVCXHSPSA-L
SMILES：
CO[C@](C(=O)O[C@H](C=C)C(=C)/C=C/[C@@](C)(O)[C@H]1O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6C[C@@H]7O[C@@H]8C[C@@H]9O[C@@H]%10C[C@@H]%11O[C@](C)(CCOS(=O)(=O)O[Na])[C@H](C[C@H]%11O[C@H]%10C[C@H]9O[C@H]8CC[C@@]7(C)O[C@@]6(C)CC[C@H](C)[C@H]5O[C@H]4[C@@H](O)[C@]3(C)O[C@H]2CC1=C)OS(=O)(=O)O[Na])(c1ccccc1)C(F)(F)F
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(硫酸ナトリウム)45-[(S)-2-メトキシ-2-(トリフルオロメチル)-2-フェニルアセタート]
- (3R,5E,7R)-7-ヒドロキシ-7-[(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)-34-ヒドロキシ-13,25,27,30,35-ペンタメチル-39-メチリデン-14-{[(ソジオオキシ)スルホニル]オキシ}-13-(2-{[(ソジオオキシ)スルホニル]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-40-イル]-4-メチリデンオクタ-1,5-ジエン-3-イル (2S)-3,3,3-トリフルオロ-2-メトキシ-2-フェニルプロパノアート
- (3R,5E,7R)-7-hydroxy-7-[(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)-34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-14-{[(sodiooxy)sulfonyl]oxy}-13-(2-{[(sodiooxy)sulfonyl]oxy}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-40-yl]-4-methylideneocta-1,5-dien-3-yl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
- (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-bis(sulfuric acid sodium)45-[(S)-2-methoxy-2-(trifluoromethyl)-2-phenylacetate] salt
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