Chem
J-GLOBAL ID：201207064052013309   Nikkaji number：J3.029.157C

Neoilexonol acetate

ネオイレキソノールアセタート
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： C32H50O3
Molecular formula furigana： C32-H50-O3
Molecular weight： 482.749
InChI： InChI=1S/C32H50O3/c1-19-10-13-29(6)16-17-31(8)22(26(29)20(19)2)18-23(34)27-30(7)14-12-25(35-21(3)33)28(4,5)24(30)11-15-32(27,31)9/h18-20,24-27H,10-17H2,1-9H3/t19-,20-,24+,25+,26-,27-,29-,30+,31-,32-/m1/s1
InChI key： JPJFFXBKQYGGMF-AHDGPZHYSA-N
SMILES： C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]2[C@@H]1C
Systematic name  (3)：
  • (18α,19α)-3β-アセトキシ-5α-ウルサ-12-エン-11-オン
  • (3S,4aR,6aR,6bS,8aR,11R,12R,12aS,14aR,14bS)-4,4,6a,6b,8a,11,12,14b-オクタメチル-14-オキソ-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-イコサヒドロピセン-3-イル アセタート
  • (3S,4aR,6aR,6bS,8aR,11R,12R,12aS,14aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetate
Other name (3)：
  • (18α,19α)-3β-Acetoxy-5α-urs-12-ene-11-one
  • ネオイレキソノールアセタート
  • Neoilexonol acetate
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