Chem
J-GLOBAL ID：200907089752815667   Nikkaji number：J20.294K

Cimicifugoside

シミシフゴシド
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： C37H54O11
Molecular formula furigana： C37-H54-O11
Molecular weight： 674.828
InChI： InChI=1S/C37H54O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h9,17,19-21,23-30,39-42H,8,10-16H2,1-7H3/t17-,19-,20+,21+,23+,24-,25+,26+,27-,28+,29?,30?,32+,33-,34?,35-,36+,37?/m1/s1
InChI key： XUJMHSCMPCZWOV-UJAIUVFWSA-N
SMILES： C[C@@H]1CC2(OC(O)C3(C)OC23)O[C@H]2C[C@@]3(C)C4=CC[C@@H]5[C@]6(C[C@@]46C[C@@H](OC(=O)C)[C@]3(C)[C@@H]12)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C5(C)C
Systematic name  (3)：
  • 12β-アセトキシ-16β,23:23,26:24,25-トリエポキシ-26-ヒドロキシ-9β,19-シクロ-5α-ラノスタ-7-エン-3β-イルβ-D-キシロピラノシド
  • (1'S,3'R,4'R,5'R,6'R,10'S,12'S,16'R,18'S,21'R)-4-ヒドロキシ-4',5,6',12',17',17'-ヘキサメチル-18'-{[(2S,3R,4S,5R)-3,4,5-トリヒドロキシオキサン-2-イル]オキシ}-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]-13'-エン-3'-イル アセタート
  • (1'S,3'R,4'R,5'R,6'R,10'S,12'S,16'R,18'S,21'R)-4-hydroxy-4',5,6',12',17',17'-hexamethyl-18'-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan]-13'-en-3'-yl acetate
Other name (3)：
  • シミシフゴシド
  • Cimicifugoside
  • 12β-Acetoxy-16β,23:23,26:24,25-triepoxy-26-hydroxy-9β,19-cyclo-5α-lanost-7-en-3β-yl β-D-xylopyranoside
CAS registry number： 66176-93-0
KEGG COMPOUND： C08935
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