Chem
J-GLOBAL ID：200907009852418866   Nikkaji number：J500.251F

Physagulin B

フィサグリンB
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： C30H39ClO7
Molecular formula furigana： C30-H39-CL-O7
Molecular weight： 547.090
InChI： InChI=1S/C30H39ClO7/c1-15-12-22(38-26(35)16(15)2)17(3)20-14-25(37-18(4)32)30(36)21-13-24(34)29(31)10-7-8-23(33)28(29,6)19(21)9-11-27(20,30)5/h7-8,14,17,19,21-22,24-25,34,36H,9-13H2,1-6H3/t17-,19-,21+,22+,24+,25-,27+,28-,29-,30-/m0/s1
InChI key： YTYRPIHQJLEEEG-DTRRUJLXSA-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](O)[C@@]4(Cl)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C
Systematic name  (5)：
  • (22R)-15α-アセトキシ-5-クロロ-6β,14,22-トリヒドロキシ-1-オキソ-5α-エルゴスタ-2,16,24-トリエン-26-酸δ-ラクトン
  • (20S,22R)-1-オキソ-5-クロロ-6β,14,22-トリヒドロキシ-15α-アセトキシ-5α-エルゴスタ-2,16,24-トリエン-26-酸δ-ラクトン
  • (22R)-1-オキソ-5α-クロロ-6β,14α,22-トリヒドロキシ-15α-アセトキシエルゴスタ-2,16,24-トリエン-26-酸δ-ラクトン
  • (3S,3aR,3bR,5R,5aR,9aS,9bS,11aR)-5a-クロロ-1-[(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]-3a,5-ジヒドロキシ-9a,11a-ジメチル-9-オキソ-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-3-イル アセタート
  • (3S,3aR,3bR,5R,5aR,9aS,9bS,11aR)-5a-chloro-1-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-3a,5-dihydroxy-9a,11a-dimethyl-9-oxo-3H,3aH,3bH,4H,5H,5aH,6H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-3-yl acetate
Other name (5)：
  • フィサグリンB
  • Physagulin B
  • (22R)-15α-Acetoxy-5-chloro-6β,14,22-trihydroxy-1-oxo-5α-ergosta-2,16,24-trien-26-oic acid δ-lactone
  • (20S,22R)-1-Oxo-5-chloro-6β,14,22-trihydroxy-15α-acetoxy-5α-ergosta-2,16,24-triene-26-oic acid δ-lactone
  • (22R)-1-Oxo-5α-chloro-6β,14α,22-trihydroxy-15α-acetoxyergosta-2,16,24-triene-26-oic acid δ-lactone
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