Chem
J-GLOBAL ID：201407048024084887   Nikkaji number：J3.220.734K

4-Cyanobenzoic acid (3S)-3α,4β-[oxy[(R)-phenylmethylene]oxymethylene]-11-oxo-1,3,4,4aβ,5,6,6a,12,12aβ,12b-decahydro-12α-hydroxy-4,6aα,12bα-trimethyl-9-(3-pyridinyl)-2H,11H-naphtho[2,1-b]pyrano[3,4-e]pyran-6α-yl ester

4-シアノ安息香酸(3S)-3α,4β-[オキシ[(R)-フェニルメチレン]オキシメチレン]-11-オキソ-1,3,4,4aβ,5,6,6a,12,12aβ,12b-デカヒドロ-12α-ヒドロキシ-4,6aα,12bα-トリメチル-9-(3-ピリジニル)-2H,11H-ナフト[2,1-b]ピラノ[3,4-e]ピラン-6α-イル
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： C40H38N2O8
Molecular formula furigana： C40-H38-N2-O8
Molecular weight： 674.750
InChI： InChI=1S/C40H38N2O8/c1-38-16-15-30-39(2,22-46-37(49-30)25-8-5-4-6-9-25)29(38)19-31(48-35(44)24-13-11-23(20-41)12-14-24)40(3)34(38)33(43)32-28(50-40)18-27(47-36(32)45)26-10-7-17-42-21-26/h4-14,17-18,21,29-31,33-34,37,43H,15-16,19,22H2,1-3H3/t29-,30+,31+,33+,34-,37-,38+,39+,40-/m1/s1
InChI key： OLMLXIHADMDRSC-WVGFPPCDSA-N
SMILES： C[C@]12CC[C@@H]3O[C@@H](OC[C@@]3(C)[C@@H]1C[C@H](OC(=O)c1ccc(cc1)C#N)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)[C@H]21)c1cccnc1)c1ccccc1
Systematic name  (3)：
  • 4-シアノ安息香酸(3S)-3α,4β-[オキシ[(R)-フェニルメチレン]オキシメチレン]-11-オキソ-1,3,4,4aβ,5,6,6a,12,12aβ,12b-デカヒドロ-12α-ヒドロキシ-4,6aα,12bα-トリメチル-9-(3-ピリジニル)-2H,11H-ナフト[2,1-b]ピラノ[3,4-e]ピラン-6α-イル
  • (1S,2S,3R,11S,12S,14R,15R,18R,20S)-3-ヒドロキシ-1,11,15-トリメチル-5-オキソ-18-フェニル-7-(ピリジン-3-イル)-6,10,17,19-テトラオキサペンタシクロ[12.8.0.02,11.04,9.015,20]ドコサ-4(9),7-ジエン-12-イル 4-シアノベンゾアート
  • (1S,2S,3R,11S,12S,14R,15R,18R,20S)-3-hydroxy-1,11,15-trimethyl-5-oxo-18-phenyl-7-(pyridin-3-yl)-6,10,17,19-tetraoxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),7-dien-12-yl 4-cyanobenzoate
Other name (1)：
  • 4-Cyanobenzoic acid (3S)-3α,4β-[oxy[(R)-phenylmethylene]oxymethylene]-11-oxo-1,3,4,4aβ,5,6,6a,12,12aβ,12b-decahydro-12α-hydroxy-4,6aα,12bα-trimethyl-9-(3-pyridinyl)-2H,11H-naphtho[2,1-b]pyrano[3,4-e]pyran-6α-yl ester
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