Chem
J-GLOBAL ID:200907053246949472
Nikkaji number:J2.767.298A
Officinalisnin I
オフィシナリスニンI
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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:
C45 H76 O19
Molecular formula furigana:
C45-H76-O19
Molecular weight:
921.084
InChI:
InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19?,20-,21+,22-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41-,42+,43-,44-,45+/m0/s1
InChI key:
SORUXVRKWOHYEO-GFLMTWJHSA-N
SMILES:
CC(CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Systematic name (3):
26-(β-D-グルコピラノシルオキシ)-22α-ヒドロキシ-5β-フロスタン-3β-イル2-O-β-D-グルコピラノシル-β-D-グルコピラノシド
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-ジヒドロキシ-2-{[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-ヒドロキシ-7,9,13-トリメチル-6-(3-メチル-4-{[(2R,3R,4S,5S,6R)-3,4,5-トリヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}ブチル)-5-オキサペンタシクロ[10.8.0.02,9 .04,8 .013,18 ]イコサン-16-イル]オキシ}-6-(ヒドロキシメチル)オキサン-3-イル]オキシ}-6-(ヒドロキシメチル)オキサン-3,4,5-トリオール
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,9 .04,8 .013,18 ]icosan-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Other name (3):
26-(β-D-Glucopyranosyloxy)-22α-hydroxy-5β-furostane-3β-yl 2-O-β-D-glucopyranosyl-β-D-glucopyranoside
Officinalisnin I
オフィシナリスニンI
CAS registry number:
57944-18-0
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