Chem
J-GLOBAL ID：201107064287316280   Nikkaji number：J2.963.918C

5α-Methoxywithanolide S

5α-メトキシウィタノリドS
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： C29H42O8
Molecular formula furigana： C29-H42-O8
Molecular weight： 518.647
InChI： InChI=1S/C29H42O8/c1-16-14-22(37-23(32)17(16)2)26(5,33)29(35)13-12-27(34)19-15-21(31)28(36-6)10-7-8-20(30)25(28,4)18(19)9-11-24(27,29)3/h7-8,18-19,21-22,31,33-35H,9-15H2,1-6H3/t18-,19+,21+,22+,24-,25-,26-,27+,28-,29-/m0/s1
InChI key： XOMVYJYMQOMOPX-HDMKENJESA-N
SMILES： CO[C@]12CC=CC(=O)[C@]1(C)[C@H]1CC[C@@]3(C)[C@@](O)(CC[C@@]3(O)[C@@](C)(O)[C@H]3CC(=C(C)C(=O)O3)C)[C@@H]1C[C@H]2O
Systematic name  (4)：
  • (17S,20S,22R)-6β,14,17,20,22-ペンタヒドロキシ-5-メトキシ-1-オキソ-5α-エルゴスタ-2,24-ジエン-26-酸δ-ラクトン
  • (17S,22R)-5α-メトキシ-6β,14,17,20,22-ペンタヒドロキシ-1-オキソエルゴスタ-2,24-ジエン-26-酸δ-ラクトン
  • (6R)-6-[(1S)-1-[(1S,3aR,3bR,5R,5aR,9aR,9bS,11aS)-1,3a,5-トリヒドロキシ-5a-メトキシ-9a,11a-ジメチル-9-オキソ-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,9H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-1-イル]-1-ヒドロキシエチル]-3,4-ジメチル-5,6-ジヒドロ-2H-ピラン-2-オン
  • (6R)-6-[(1S)-1-[(1S,3aR,3bR,5R,5aR,9aR,9bS,11aS)-1,3a,5-trihydroxy-5a-methoxy-9a,11a-dimethyl-9-oxo-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-1-hydroxyethyl]-3,4-dimethyl-5,6-dihydro-2H-pyran-2-one
Other name (4)：
  • (17S,20S,22R)-6β,14,17,20,22-Pentahydroxy-5-methoxy-1-oxo-5α-ergosta-2,24-diene-26-oic acid δ-lactone
  • 5α-メトキシウィタノリドS
  • 5α-Methoxywithanolide S
  • (17S,22R)-5α-Methoxy-6β,14,17,20,22-pentahydroxy-1-oxoergosta-2,24-diene-26-oic acid δ-lactone
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