Chem
J-GLOBAL ID：200907083885974999   Nikkaji number：J1.830.238A

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

(4S,5S)-10-[(2R,3S,6S,8S,9R)-9-ブチル-8-(4-カルボキシ-3-メチルブチル)-9-[(3-カルボキシプロパノイル)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： C36H62O11
Molecular formula furigana： C36-H62-O11
Molecular weight： 670.881
InChI： InChI=1S/C36H62O11/c1-6-7-19-35(47-34(44)17-16-32(40)41)21-22-36(46-30(35)14-10-25(3)23-33(42)43)20-18-27(5)29(45-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h24-30,37H,6-23H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/t24?,25?,26-,27-,28-,29+,30-,35+,36-/m0/s1
InChI key： VTTBEARHTCMGDR-NPXWQHSTSA-N
SMILES： CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](CCC(C)CC[C@H](O)[C@@H](C)CCC(=O)O)O2)O[C@H]1CCC(C)CC(=O)O)OC(=O)CCC(=O)O
Systematic name  (3)：
  • (4S,5S)-4,8-ジメチル-5-ヒドロキシ-10-[(2R,3S,6S,8S,9R)-3-メチル-8-(3-メチル-5-オキソ-5-ヒドロキシペンチル)-9-ブチル-9-(4-ヒドロキシ-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]デカン酸
  • (4S,5S)-10-[(2R,3S,6S,8S,9R)-9-ブチル-8-(4-カルボキシ-3-メチルブチル)-9-[(3-カルボキシプロパノイル)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-ジメチルデカン酸
  • (4S,5S)-10-[(2R,3S,6S,8S,9R)-9-butyl-8-(4-carboxy-3-methylbutyl)-9-[(3-carboxypropanoyl)oxy]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldecanoic acid
Other name (1)：
  • (4S,5S)-4,8-Dimethyl-5-hydroxy-10-[(2R,3S,6S,8S,9R)-3-methyl-8-(3-methyl-5-oxo-5-hydroxypentyl)-9-butyl-9-(4-hydroxy-1,4-dioxobutoxy)-1,7-dioxaspiro[5.5]undecane-2-yl]decanoic acid
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