Chem
J-GLOBAL ID：200907014120480880   Nikkaji number：J2.767.141A

Sergeolide

セルゴリド
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： C25H28O11
Molecular formula furigana： C25-H28-O11
Molecular weight： 504.488
InChI： InChI=1S/C25H28O11/c1-9-11-5-15(27)35-13(11)7-23(3)12(9)6-14-24-8-33-25(22(31)32-4,20(29)16(28)18(23)24)19(24)17(21(30)36-14)34-10(2)26/h5,7,9,12,14,16-20,28-29H,6,8H2,1-4H3/t9-,12+,14-,16-,17-,18-,19-,20+,23+,24-,25+/m1/s1
InChI key： ZZKFDOQILIXHHH-OKNMSMBGSA-N
SMILES： COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C)C(=O)O[C@@H]3C[C@H]1[C@H](C)C3=CC(=O)OC3=C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O
Systematic name  (3)：
  • (1R,2S,3S,3aS,4R,6aR,7aS,8S,12aS,12bR,12cR)-4-アセトキシ-1,2,3a,4,5,6a,7,7a,8,10,12a,12b-ドデカヒドロ-1,2-ジヒドロキシ-8,12a-ジメチル-5,10-ジオキソ-3H-3,12c-(エポキシメタノ)-6,11-ジオキサベンゾ[fg]シクロペンタ[b]アントラセン-3-カルボン酸メチル
  • メチル (1S,2R,3R,4S,5S,8R,9S,10R,13R,15S,16S)-10-(アセチルオキシ)-3,4-ジヒドロキシ-1,16-ジメチル-11,19-ジオキソ-6,12,20-トリオキサヘキサシクロ[13.7.0.02,8.05,9.08,13.017,21]ドコサ-17,21-ジエン-5-カルボキシラート
  • methyl (1S,2R,3R,4S,5S,8R,9S,10R,13R,15S,16S)-10-(acetyloxy)-3,4-dihydroxy-1,16-dimethyl-11,19-dioxo-6,12,20-trioxahexacyclo[13.7.0.02,8.05,9.08,13.017,21]docosa-17,21-diene-5-carboxylate
Other name (3)：
  • (1R,2S,3S,3aS,4R,6aR,7aS,8S,12aS,12bR,12cR)-4-Acetoxy-1,2,3a,4,5,6a,7,7a,8,10,12a,12b-dodecahydro-1,2-dihydroxy-8,12a-dimethyl-5,10-dioxo-3H-3,12c-(epoxymethano)-6,11-dioxabenzo[fg]cyclopenta[b]anthracene-3-carboxylic acid methyl ester
  • Sergeolide
  • セルゴリド
CAS registry number： 82290-17-3
KEGG COMPOUND： C08782
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