Chem
J-GLOBAL ID：200907007054780987   Nikkaji number：J999.558G

Cimicifugenin

シミシフゲニン
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/c1-16-12-32(24-29(7,38-24)25(35)39-32)37-18-13-27(5)20-9-8-19-26(3,4)21(34)10-11-30(19)15-31(20,30)14-22(36-17(2)33)28(27,6)23(16)18/h16,18-25,34-35H,8-15H2,1-7H3/t16-,18+,19+,20+,21+,22-,23+,24?,25?,27+,28-,29?,30-,31+,32?/m1/s1
InChI key： NRWLZMLCGSBEEU-OMCJHNNISA-N
SMILES： C[C@@H]1CC2(OC(O)C3(C)OC23)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46C[C@@H](OC(=O)C)[C@]3(C)[C@@H]12)CC[C@H](O)C5(C)C
Systematic name  (3)：
  • 12β-アセトキシ-16β,23:23,26:24,25-トリエポキシ-9β,19-シクロ-5α-ラノスタン-3β,26-ジオール
  • (1'R,3'R,4'R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-4,18'-ジヒドロキシ-4',5,6',12',17',17'-ヘキサメチル-3,6,9'-トリオキサスピロ[ビシクロ[3.1.0]ヘキサン-2,8'-ヘキサシクロ[11.9.0.01,21.04,12.05,10.016,21]ドコサン]-3'-イル アセタート
  • (1'R,3'R,4'R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-4,18'-dihydroxy-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan]-3'-yl acetate
Other name (3)：
  • 12β-Acetoxy-16β,23:23,26:24,25-triepoxy-9β,19-cyclo-5α-lanostane-3β,26-diol
  • シミシフゲニン
  • Cimicifugenin
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