Chem
J-GLOBAL ID:200907007738382786   Nikkaji number:J868.282H

Desmethoxysenegin II

デスメトキシセネギンII
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: C69H102O32
Molecular formula furigana: C69-H102-O32
Molecular weight: 1443.543
InChI: InChI=1S/C69H102O32/c1-29-53(98-57-48(82)44(78)38(27-91-57)96-59-49(83)45(79)42(76)35(24-70)93-59)47(81)51(85)58(92-29)99-55-52(86)54(97-41(75)15-10-30-8-11-31(90-7)12-9-30)37(26-72)95-61(55)101-63(89)68-19-18-64(2,3)22-33(68)32-13-14-39-65(4)23-34(74)56(100-60-50(84)46(80)43(77)36(25-71)94-60)67(6,62(87)88)40(65)16-17-66(39,5)69(32,28-73)21-20-68/h8-13,15,29,33-40,42-61,70-74,76-86H,14,16-28H2,1-7H3,(H,87,88)/t29-,33-,34-,35+,36+,37+,38+,39+,40+,42-,43+,44-,45-,46-,47-,48+,49+,50+,51+,52-,53-,54-,55+,56-,57-,58-,59-,60-,61-,65+,66+,67-,68-,69-/m0/s1
InChI key: YOQUAIJRNSOTOQ-YOMSGZLMSA-N
SMILES: COc1ccc(C=CC(=O)O[C@H]2[C@@H](CO)O[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](C)([C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)C(=O)O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H]2O)cc1
Systematic name  (3):
  • 2β,27-ジヒドロキシ-3β-(β-D-グルコピラノシルオキシ)-28-オキソ-28-[4-O-[3-(4-メトキシフェニル)プロペノイル]-2-O-[4-O-(4-O-β-D-ガラクトピラノシル-β-D-キシロピラノシル)-α-L-ラムノピラノシル]-β-D-ガラクトピラノシルオキシ]オレアナ-12-エン-23-酸
  • (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4R,5R)-3,4-ジヒドロキシ-5-{[(2S,3R,4S,5R,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}オキサン-2-イル]オキシ}-3,4-ジヒドロキシ-6-メチルオキサン-2-イル]オキシ}-4-ヒドロキシ-6-(ヒドロキシメチル)-5-{[3-(4-メトキシフェニル)プロパ-2-エノイル]オキシ}オキサン-2-イル]オキシ}カルボニル)-2-ヒドロキシ-6b-(ヒドロキシメチル)-4,6a,11,11,14b-ペンタメチル-3-{[(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}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-イコサヒドロピセン-4-カルボン酸
  • (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-5-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}carbonyl)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid
Other name (3):
  • デスメトキシセネギンII
  • Desmethoxysenegin II
  • 2β,27-Dihydroxy-3β-(β-D-glucopyranosyloxy)-28-oxo-28-[4-O-[3-(4-methoxyphenyl)propenoyl]-2-O-[4-O-(4-O-β-D-galactopyranosyl-β-D-xylopyranosyl)-α-L-rhamnopyranosyl]-β-D-galactopyranosyloxy]olean-12-en-23-oic acid
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