Chem
J-GLOBAL ID：200907049137317574   Nikkaji number：J835.710B

Alismalactone 23-acetate

アリスマラクトン23-アセタート
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： C32H48O7
Molecular formula furigana： C32-H48-O7
Molecular weight： 544.729
InChI： InChI=1S/C32H48O7/c1-17(14-22(37-18(2)33)26-29(5,6)39-26)19-10-12-31(8)20(19)15-21-25-30(7,16-24(34)38-21)23(11-13-32(25,31)9)28(3,4)27(35)36/h17,21-23,25-26H,10-16H2,1-9H3,(H,35,36)/t17-,21?,22+,23+,25+,26-,30+,31+,32+/m1/s1
InChI key： GRDNOWYVDAPYNQ-UFPQUITJSA-N
SMILES： C[C@H](C[C@H](OC(=O)C)[C@H]1OC1(C)C)C1=C2CC3OC(=O)C[C@@]4(C)[C@@H](CC[C@@](C)([C@@H]34)[C@@]2(C)CC1)C(C)(C)C(=O)O
Systematic name  (3)：
  • (3R)-α,α,3aβ,10aβ,10bα-ペンタメチル-5-オキソ-8-[(1R,3S)-1-メチル-3-アセトキシ-3-[(R)-3,3-ジメチルオキシラニル]プロピル]-2,3,3a,4,5,6a,7,9,10,10a,10b,10cβ-ドデカヒドロ-1H-シクロペンタ[3,4]ナフト[1,8-bc]ピラン-3-酢酸
  • 2-[(5S,6R,9S,10R,16S)-13-[(2R,4S)-4-(アセチルオキシ)-4-[(2R)-3,3-ジメチルオキシラン-2-イル]ブタン-2-イル]-5,9,10-トリメチル-3-オキソ-2-オキサテトラシクロ[7.6.1.05,16.010,14]ヘキサデカ-13-エン-6-イル]-2-メチルプロパン酸
  • 2-[(5S,6R,9S,10R,16S)-13-[(2R,4S)-4-(acetyloxy)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadec-13-en-6-yl]-2-methylpropanoic acid
Other name (3)：
  • アリスマラクトン23-アセタート
  • Alismalactone 23-acetate
  • (3R)-α,α,3aβ,10aβ,10bα-Pentamethyl-5-oxo-8-[(1R,3S)-1-methyl-3-acetoxy-3-[(R)-3,3-dimethyloxiranyl]propyl]-2,3,3a,4,5,6a,7,9,10,10a,10b,10cβ-dodecahydro-1H-cyclopenta[3,4]naphtho[1,8-bc]pyran-3-acetic acid
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