Chem
J-GLOBAL ID：200907035430134645   Nikkaji number：J1.830.236E

(2E,4S,5S,6E,8E)-4,8-Dimethyl-5-hydroxy-10-[(2R,3S,6S,8S,9R)-3-methyl-8-[(1E,3E)-3-methyl-5-oxo-5-hydroxy-1,3-pentadienyl]-9-butyl-9-(4-methoxy-1,4-dioxobutoxy)-1,7-dioxaspiro[5.5]undecane-2-yl]-2,6,8-decatrienoic acid

(2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8S,9R)-9-ブチル-8-[(1E,3E)-4-カルボキシ-3-メチルブタ-1,3-ジエン-1-イル]-9-[(4-メトキシ-4-オキソブタノイル)オキシ]-3-メチル-1,7-ジオキサスピロ[5.5]ウンデカン-2-イル]-5-ヒドロキシ-4,8-ジメチルデカ-2,6,8-トリエン酸
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： C37H54O11
Molecular formula furigana： C37-H54-O11
Molecular weight： 674.828
InChI： InChI=1S/C37H54O11/c1-7-8-20-36(48-35(44)18-17-34(43)45-6)22-23-37(47-31(36)15-11-26(3)24-33(41)42)21-19-28(5)30(46-37)14-10-25(2)9-13-29(38)27(4)12-16-32(39)40/h9-13,15-16,24,27-31,38H,7-8,14,17-23H2,1-6H3,(H,39,40)(H,41,42)/b13-9+,15-11+,16-12+,25-10+,26-24+/t27-,28-,29-,30+,31-,36+,37-/m0/s1
InChI key： UNIWRCAIRPHEII-SFKKXSHQSA-N
SMILES： CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C/C=C(\C)/C=C/[C@H](O)[C@@H](C)/C=C/C(=O)O)O2)O[C@H]1/C=C/C(=C/C(=O)O)/C)OC(=O)CCC(=O)OC
Systematic name  (3)：
  • (2E,4S,5S,6E,8E)-4,8-ジメチル-5-ヒドロキシ-10-[(2R,3S,6S,8S,9R)-3-メチル-8-[(1E,3E)-3-メチル-5-オキソ-5-ヒドロキシ-1,3-ペンタジエニル]-9-ブチル-9-(4-メトキシ-1,4-ジオキソブトキシ)-1,7-ジオキサスピロ[5.5]ウンデカン-2-イル]-2,6,8-デカトリエン酸
  • (2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8S,9R)-9-ブチル-8-[(1E,3E)-4-カルボキシ-3-メチルブタ-1,3-ジエン-1-イル]-9-[(4-メトキシ-4-オキソブタノイル)オキシ]-3-メチル-1,7-ジオキサスピロ[5.5]ウンデカン-2-イル]-5-ヒドロキシ-4,8-ジメチルデカ-2,6,8-トリエン酸
  • (2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8S,9R)-9-butyl-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-9-[(4-methoxy-4-oxobutanoyl)oxy]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
Other name (1)：
  • (2E,4S,5S,6E,8E)-4,8-Dimethyl-5-hydroxy-10-[(2R,3S,6S,8S,9R)-3-methyl-8-[(1E,3E)-3-methyl-5-oxo-5-hydroxy-1,3-pentadienyl]-9-butyl-9-(4-methoxy-1,4-dioxobutoxy)-1,7-dioxaspiro[5.5]undecane-2-yl]-2,6,8-decatrienoic acid
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