Chem
J-GLOBAL ID：200907020839911794   Nikkaji number：J1.959.050J

Swietenialide C

スウィーテニアリド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： C40H52O18
Molecular formula furigana： C40-H52-O18
Molecular weight： 820.838
InChI： InChI=1S/C40H52O18/c1-19-32(5,53-19)29(45)52-27-30(3)18-36(46)33(6,22(30)14-24(43)47-9)39-23(42)15-31(4,26(51-20(2)41)21-12-13-50-17-21)37(16-25(44)48-10)40(39,58-35(8,55-37)57-39)28-38(27,36)56-34(7,49-11)54-28/h12-13,17,19,22-23,26-28,42,46H,14-16,18H2,1-11H3/t19?,22-,23+,26-,27-,28+,30+,31-,32?,33+,34+,35?,36+,37-,38-,39-,40-/m0/s1
InChI key： MWWCHTJWDVKJJX-HYDUHZBFSA-N
SMILES： COC(=O)C[C@H]1[C@@]2(C)C[C@@]3(O)[C@]1(C)[C@]14OC5(C)O[C@](CC(=O)OC)([C@@]1(O5)[C@@H]1O[C@@](C)(OC)O[C@]31[C@H]2OC(=O)C1(C)OC1C)[C@@](C)(C[C@H]4O)[C@@H](OC(=O)C)c1ccoc1
Systematic name  (3)：
  • (1S,2S,3R,5R,7S,8R,10R,11S,12R,13R,17S,19R,21S)-5-メトキシ-5,10,12,15,17-ペンタメチル-8,19-ジヒドロキシ-17-[(S)-アセトキシ(3-フリル)メチル]-21-[(2,3-ジメチルオキシラニル)カルボニルオキシ]-4,6,14,16,20-ペンタオキサヘプタシクロ[11.3.3.12,15.17,10.02,13.03,7.08,12]ヘニコサン-1,11-ビス(酢酸メチル)
  • (1R,2R,3R,5R,6S,7S,9R,11R,12S,16S,17S,19R,21S)-17-[(S)-(アセチルオキシ)(フラン-3-イル)メチル]-3,19-ジヒドロキシ-9-メトキシ-16,21-ビス(2-メトキシ-2-オキソエチル)-2,5,9,14,17-ペンタメチル-8,10,13,15,20-ペンタオキサヘプタシクロ[12.5.1.12,5.01,12.03,7.07,11.012,16]ヘンイコサン-6-イル 2,3-ジメチルオキシラン-2-カルボキシラート
  • (1R,2R,3R,5R,6S,7S,9R,11R,12S,16S,17S,19R,21S)-17-[(S)-(acetyloxy)(furan-3-yl)methyl]-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,9,14,17-pentamethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl 2,3-dimethyloxirane-2-carboxylate
Other name (3)：
  • (1S,2S,3R,5R,7S,8R,10R,11S,12R,13R,17S,19R,21S)-5-Methoxy-5,10,12,15,17-pentamethyl-8,19-dihydroxy-17-[(S)-acetoxy(3-furyl)methyl]-21-[(2,3-dimethyloxiranyl)carbonyloxy]-4,6,14,16,20-pentaoxaheptacyclo[11.3.3.12,15.17,10.02,13.03,7.08,12]henicosane-1,11-bis(acetic acid methyl) ester
  • スウィーテニアリドC
  • Swietenialide C
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