Chem
J-GLOBAL ID：201907007020139538   Nikkaji number：J3.737.442C

(2S,4R,4aR,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,9-dicarboxylic acid

(2S,4R,4aR,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6S)-6-カルボキシ-4,5-ジヒドロキシ-3-{[(2S,3R,4S,5S,6R)-5-ヒドロキシ-6-(ヒドロキシメチル)-4-{[(2S,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}-3-{[(2S,3R,4R,5R,6S)-3,4,5-トリヒドロキシ-6-メチルオキサン-2-イル]オキシ}オキサン-2-イル]オキシ}オキサン-2-イル]オキシ}-4-ヒドロキシ-2,4a,6a,6b,9,12a-ヘキサメチル-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-テトラデカヒドロピセン-2,9-ジカルボン酸
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： C54H84O26
Molecular formula furigana： C54-H84-O26
Molecular weight： 1149.240
InChI： InChI=1S/C54H84O26/c1-20-29(58)32(61)36(65)43(73-20)80-41-38(77-44-37(66)33(62)30(59)23(18-55)74-44)31(60)24(19-56)75-46(41)79-40-35(64)34(63)39(42(67)68)78-45(40)76-28-11-12-51(4)25-9-8-21-22-16-49(2,47(69)70)17-27(57)50(22,3)14-15-52(21,5)53(25,6)13-10-26(51)54(28,7)48(71)72/h8,20,22-41,43-46,55-66H,9-19H2,1-7H3,(H,67,68)(H,69,70)(H,71,72)/t20-,22-,23+,24+,25+,26+,27+,28-,29-,30+,31-,32+,33-,34-,35-,36+,37+,38-,39-,40+,41+,43-,44-,45+,46-,49-,50+,51+,52+,53+,54-/m0/s1
InChI key： GKKWKFUEUQPOGR-QLADMGILSA-N
SMILES： C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@H](O[C@H]3O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6C[C@@](C(=O)O)(C)C[C@@H](O)[C@]6(C)CC[C@@]54C)[C@@]3(C(=O)O)C)C(=O)O)O[C@H](CO)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
Systematic name  (2)：
  • (2S,4R,4aR,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6S)-6-カルボキシ-4,5-ジヒドロキシ-3-{[(2S,3R,4S,5S,6R)-5-ヒドロキシ-6-(ヒドロキシメチル)-4-{[(2S,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}-3-{[(2S,3R,4R,5R,6S)-3,4,5-トリヒドロキシ-6-メチルオキサン-2-イル]オキシ}オキサン-2-イル]オキシ}オキサン-2-イル]オキシ}-4-ヒドロキシ-2,4a,6a,6b,9,12a-ヘキサメチル-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-イコサヒドロピセン-2,9-ジカルボン酸
  • (2S,4R,4aR,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,9-dicarboxylic acid
Other name (2)：
  • (2S,4R,4aR,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6S)-6-カルボキシ-4,5-ジヒドロキシ-3-{[(2S,3R,4S,5S,6R)-5-ヒドロキシ-6-(ヒドロキシメチル)-4-{[(2S,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}-3-{[(2S,3R,4R,5R,6S)-3,4,5-トリヒドロキシ-6-メチルオキサン-2-イル]オキシ}オキサン-2-イル]オキシ}オキサン-2-イル]オキシ}-4-ヒドロキシ-2,4a,6a,6b,9,12a-ヘキサメチル-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-テトラデカヒドロピセン-2,9-ジカルボン酸
  • (2S,4R,4aR,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,9-dicarboxylic acid
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