Chem
J-GLOBAL ID：200907022229473240   Nikkaji number：J619.752C

Withagulatin A

ウィタグラチンA
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： C30H38O8
Molecular formula furigana： C30-H38-O8
Molecular weight： 526.626
InChI： InChI=1S/C30H38O8/c1-14-11-21(37-26(34)15(14)2)16(3)19-12-24(36-17(4)31)29(35)20-13-25-30(38-25)23(33)8-7-22(32)28(30,6)18(20)9-10-27(19,29)5/h7-8,12,16,18,20-21,23-25,33,35H,9-11,13H2,1-6H3/t16-,18-,20+,21+,23-,24-,25+,27+,28-,29-,30+/m0/s1
InChI key： PLPXOWZTDPJPHC-ISIACCJKSA-N
SMILES： C[C@H]([C@H]1CC(=C(C)C(=O)O1)C)C1=C[C@H](OC(=O)C)[C@@]2(O)[C@@H]3C[C@H]4O[C@@]54[C@@H](O)C=CC(=O)[C@]5(C)[C@H]3CC[C@]12C
Systematic name  (5)：
  • (22R)-15α-アセトキシ-5,6β-エポキシ-4β,14,22-トリヒドロキシ-1-オキソ-5β-エルゴスタ-2,16,24-トリエン-26-酸δ-ラクトン
  • (20S,22R)-15α-アセトキシ-5,6β-エポキシ-4β,14,22-トリヒドロキシ-1-オキソ-5β-エルゴスタ-2,16,24-トリエン-26-酸δ-ラクトン
  • (22R)-1-オキソ-4β,14α,22-トリヒドロキシ-15α-アセトキシ-5β,6β-エポキシエルゴスタ-2,16,24-トリエン-26-酸δ-ラクトン
  • (1S,2R,6S,7R,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-ジメチル-6-オキソ-3,6-ジヒドロ-2H-ピラン-2-イル]エチル]-6,12-ジヒドロキシ-2,16-ジメチル-3-オキソ-8-オキサペンタシクロ[9.7.0.02,7.07,9.012,16]オクタデカ-4,14-ジエン-13-イル アセタート
  • (1S,2R,6S,7R,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-6,12-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl acetate
Other name (7)：
  • ウィタングラチンA
  • Withangulatin A
  • (22R)-15α-Acetoxy-5,6β-epoxy-4β,14,22-trihydroxy-1-oxo-5β-ergosta-2,16,24-trien-26-oic acid δ-lactone
  • (20S,22R)-15α-Acetoxy-5,6β-epoxy-4β,14,22-trihydroxy-1-oxo-5β-ergosta-2,16,24-triene-26-oic acid δ-lactone
  • ウィタグラチンA
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CAS registry number： 120824-03-5
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