Chem
J-GLOBAL ID:200907061138244430   Nikkaji number:J2.754.119D

Swietenitin D

スウイエテニチンD
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: C39H48O16
Molecular formula furigana: C39-H48-O16
Molecular weight: 772.797
InChI: InChI=1S/C39H48O16/c1-9-24(41)50-29-38(45)28(51-30(44)33(6)19(2)52-33)32(5)17-37(38)35(18-48-26(43)14-22(32)35)36-12-11-31(4,27(49-20(3)40)21-10-13-47-16-21)23(15-25(42)46-8)39(29,36)55-34(7,53-36)54-37/h10,13,16,19,22-23,27-29,45H,9,11-12,14-15,17-18H2,1-8H3/t19-,22+,23-,27-,28?,29?,31+,32+,33+,34?,35+,36+,37?,38?,39+/m1/s1
InChI key: PSIAPSWMYWLEHN-TTWNXXDWSA-N
SMILES: CCC(=O)OC1C2(O)C(OC(=O)[C@@]3(C)O[C@@H]3C)[C@@]3(C)CC42OC2(C)O[C@@]5(CC[C@](C)([C@H](OC(=O)C)c6ccoc6)[C@@H](CC(=O)OC)[C@]15O2)[C@]14COC(=O)C[C@@H]31
Systematic name  (3):
  • (13S,14R,17S)-1,8,9-(エチリジントリスオキシ)-2-ヒドロキシ-2,8-(プロパノイルオキシメチレン)-3-[[(2S,3R)-1-オキソ-2,3-エポキシ-2-メチルブタン-1-イル]オキシ]-7-オキソ-7,19-オキシ-17-アセトキシ-1,24-シクロ-7,8:16,17-ジセコ-8-デメチルメリアカン-16-酸メチル
  • (5S,8S,9R,10S,14S,15S,20S)-8-[(S)-(アセチルオキシ)(フラン-3-イル)メチル]-12-ヒドロキシ-9-(2-メトキシ-2-オキソエチル)-3,8,14-トリメチル-17-オキソ-11-(プロパノイルオキシ)-2,4,18,22-テトラオキサヘプタシクロ[12.6.1.13,10.01,12.05,10.05,20.015,20]ドコサン-13-イル (2S,3R)-2,3-ジメチルオキシラン-2-カルボキシラート
  • (5S,8S,9R,10S,14S,15S,20S)-8-[(S)-(acetyloxy)(furan-3-yl)methyl]-12-hydroxy-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-11-(propanoyloxy)-2,4,18,22-tetraoxaheptacyclo[12.6.1.13,10.01,12.05,10.05,20.015,20]docosan-13-yl (2S,3R)-2,3-dimethyloxirane-2-carboxylate
Other name (3):
  • (13S,14R,17S)-1,8,9-(Ethylidynetrisoxy)-2-hydroxy-2,8-(propanoyloxymethylene)-3-[[(2S,3R)-1-oxo-2,3-epoxy-2-methylbutan-1-yl]oxy]-7-oxo-7,19-oxy-17-acetoxy-1,24-cyclo-7,8:16,17-diseco-8-demethylmeliacan-16-oic acid methyl ester
  • スウイエテニチンD
  • Swietenitin D
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