Chem
J-GLOBAL ID：201207095365584733   Nikkaji number：J3.097.746G

Mandelalide C

マンデラリドC
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： C30H46O10
Molecular formula furigana： C30-H46-O10
Molecular weight： 566.688
InChI： InChI=1S/C30H46O10/c1-4-8-27(33)40-26-15-21-14-19(31)13-20(37-21)11-17(2)9-6-5-7-10-23-18(3)12-24(38-23)22(32)16-25-28(34)30(26,36)29(35)39-25/h5-7,9,17-26,28,31-32,34,36H,4,8,10-16H2,1-3H3/b7-5-,9-6-/t17-,18+,19-,20+,21+,22+,23+,24+,25+,26-,28-,30-/m0/s1
InChI key： MSEOEMPLJOIQCS-FZSASEAZSA-N
SMILES： CCCC(=O)O[C@H]1C[C@H]2C[C@@H](O)C[C@@H](C[C@@H](C)/C=C\C=C/C[C@H]3O[C@H](C[C@H]3C)[C@H](O)C[C@H]3OC(=O)[C@@]1(O)[C@H]3O)O2
Systematic name  (3)：
  • (2R,3S,5R,7S,9R,11R,12E,14Z,17R,18R,20R,21R,23R,24S)-3-(ブタノイルオキシ)-11,18-ジメチル-2,7,21,23,24-ペンタヒドロキシ-5,9:17,20-ジエポキシ-2,24-シクロ-12,14-テトラコサジエン酸1,23-ラクトン
  • (1R,3S,4R,7R,9R,10R,12R,13R,15Z,17Z,19R,21R,23S,27S)-4,9,23,27-テトラヒドロキシ-12,19-ジメチル-5-オキソ-6,25,26-トリオキサテトラシクロ[19.3.1.14,7.110,13]ヘプタコサ-15,17-ジエン-3-イル ブタノアート
  • (1R,3S,4R,7R,9R,10R,12R,13R,15Z,17Z,19R,21R,23S,27S)-4,9,23,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl butanoate
Other name (3)：
  • (2R,3S,5R,7S,9R,11R,12E,14Z,17R,18R,20R,21R,23R,24S)-3-(Butanoyloxy)-11,18-dimethyl-2,7,21,23,24-pentahydroxy-5,9:17,20-diepoxy-2,24-cyclo-12,14-tetracosadienoic acid 1,23-lactone
  • マンデラリドC
  • Mandelalide C
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