Chem
J-GLOBAL ID：200907033060333179   Nikkaji number：J1.989.064C

Physagulin I

フィサグリンI
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： C30H39ClO8
Molecular formula furigana： C30-H39-CL-O8
Molecular weight： 563.080
InChI： InChI=1S/C30H39ClO8/c1-14-12-20(38-25(35)15(14)2)16(3)30-24(39-30)23(37-17(4)32)29(36)19-13-22(34)28(31)10-7-8-21(33)27(28,6)18(19)9-11-26(29,30)5/h7-8,16,18-20,22-24,34,36H,9-13H2,1-6H3/t16-,18+,19-,20-,22-,23+,24+,26+,27+,28+,29-,30+/m1/s1
InChI key： LHZIGULGOHUBCD-GCGXNVHFSA-N
SMILES： C[C@H]([C@H]1CC(=C(C)C(=O)O1)C)[C@]12O[C@H]1[C@H](OC(=O)C)[C@]1(O)[C@@H]3C[C@@H](O)[C@@]4(Cl)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]21C
Systematic name  (4)：
  • (17R,22R)-15α-アセトキシ-5-クロロ-6β,14β,22-トリヒドロキシ-16β,17-エポキシ-1-オキソ-5α-エルゴスタ-2,24-ジエン-26-酸δ-ラクトン
  • (17R,20R,22R)-1-オキソ-5α-クロロ-16β,17-エポキシ-6β,14β,22-トリヒドロキシ-15α-アセトキシエルゴスタ-2,24-ジエン-26-酸δ-ラクトン
  • (1R,2S,3S,4S,6R,7S,10S,11S,16R,17R)-16-クロロ-6-[(1R)-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]-2,17-ジヒドロキシ-7,11-ジメチル-12-オキソ-5-オキサペンタシクロ[8.8.0.02,7.04,6.011,16]オクタデカ-13-エン-3-イル アセタート
  • (1R,2S,3S,4S,6R,7S,10S,11S,16R,17R)-16-chloro-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-2,17-dihydroxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl acetate
Other name (4)：
  • (17R,22R)-15α-Acetoxy-5-chloro-6β,14β,22-trihydroxy-16β,17-epoxy-1-oxo-5α-ergosta-2,24-diene-26-oic acid δ-lactone
  • (17R,20R,22R)-1-Oxo-5α-chloro-16β,17-epoxy-6β,14β,22-trihydroxy-15α-acetoxyergosta-2,24-diene-26-oic acid δ-lactone
  • フィサグリンI
  • Physagulin I
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