Chem
J-GLOBAL ID：201707009289601406   Nikkaji number：J3.617.826D

PRD-125

16-ヒドロキシ-16-(3-ピリジニル)-7β-(4-シアノベンゾイルオキシ)-3β,18-(2-メチルベンジリデンジオキシ)-11β-ヒドロキシ-8β-メチル-14-オキサ-17-ノルアビエタン-12,15-ジエン-12-カルボン酸δ-ラクトン
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： C41H40N2O8
Molecular formula furigana： C41-H40-N2-O8
Molecular weight： 688.777
InChI： InChI=1S/C41H40N2O8/c1-23-8-5-6-10-27(23)38-47-22-40(3)30-19-32(49-36(45)25-13-11-24(20-42)12-14-25)41(4)35(39(30,2)16-15-31(40)50-38)34(44)33-29(51-41)18-28(48-37(33)46)26-9-7-17-43-21-26/h5-14,17-18,21,30-32,34-35,38,44H,15-16,19,22H2,1-4H3/t30-,31+,32+,34+,35-,38?,39+,40+,41-/m1/s1
InChI key： LSDMSWMTGQIHRK-INTDIINCSA-N
SMILES： Cc1ccccc1C1OC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2C[C@H](OC(=O)c2ccc(cc2)C#N)[C@@]2(C)Oc4cc(oc(=O)c4[C@H](O)[C@H]32)c2cccnc2)O1
Systematic name  (1)：
  • 16-ヒドロキシ-16-(3-ピリジニル)-7β-(4-シアノベンゾイルオキシ)-3β,18-(2-メチルベンジリデンジオキシ)-11β-ヒドロキシ-8β-メチル-14-オキサ-17-ノルアビエタン-12,15-ジエン-12-カルボン酸δ-ラクトン
Other name (2)：
  • 16-Hydroxy-16-(3-pyridinyl)-7β-(4-cyanobenzoyloxy)-3β,18-(2-methylbenzylidenedioxy)-11β-hydroxy-8β-methyl-14-oxa-17-norabietane-12,15-diene-12-carboxylic acid δ-lactone
  • PRD-125
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