Chem
J-GLOBAL ID：200907036578989212   Nikkaji number：J1.959.048H

Swietenialide A

スウィーテニアリドA
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： C40H52O17
Molecular formula furigana： C40-H52-O17
Molecular weight： 804.839
InChI： InChI=1S/C40H52O17/c1-12-20(2)28(45)52-29-31(4)19-36(46)33(6,23(31)15-25(43)47-9)39-24(42)16-32(5,27(51-21(3)41)22-13-14-50-18-22)37(17-26(44)48-10)40(39,57-35(8,54-37)56-39)30-38(29,36)55-34(7,49-11)53-30/h12-14,18,23-24,27,29-30,42,46H,15-17,19H2,1-11H3/b20-12+/t23-,24+,27-,29-,30+,31+,32-,33+,34+,35?,36+,37-,38-,39-,40-/m0/s1
InChI key： GSACHNDPLCWILD-VGNWOTGJSA-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)/C(=C/C)/C)[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-[[(E)-2-メチル-2-ブテノイル]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 (2E)-2-メチルブタ-2-エノアート
  • (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 (2E)-2-methylbut-2-enoate
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-[[(E)-2-methyl-2-butenoyl]oxy]-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A
  • Swietenialide A
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