Chem
J-GLOBAL ID：201407073395347222   Nikkaji number：J3.220.730H

4-Cyanobenzoic acid (3S)-3α,4β-[oxy(di-tert-butylsilylene)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(ジ-tert-ブチルシリレン)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： C41H50N2O8Si
Molecular formula furigana： C41-H50-N2-O8-SI
Molecular weight： 726.942
InChI： InChI=1S/C41H50N2O8Si/c1-37(2,3)52(38(4,5)6)47-23-40(8)29-20-31(49-35(45)25-14-12-24(21-42)13-15-25)41(9)34(39(29,7)17-16-30(40)51-52)33(44)32-28(50-41)19-27(48-36(32)46)26-11-10-18-43-22-26/h10-15,18-19,22,29-31,33-34,44H,16-17,20,23H2,1-9H3/t29-,30+,31+,33+,34-,39+,40+,41-/m1/s1
InChI key： JJFBDBGVKMJKAR-XFMJBVJYSA-N
SMILES： CC(C)(C)[Si]1(OC[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)C(C)(C)C
Systematic name  (3)：
  • 4-シアノ安息香酸(3S)-3α,4β-[オキシ(ジ-tert-ブチルシリレン)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,20S)-18,18-ジ-tert-ブチル-3-ヒドロキシ-1,11,15-トリメチル-5-オキソ-7-(ピリジン-3-イル)-6,10,17,19-テトラオキサ-18-シラペンタシクロ[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,20S)-18,18-di-tert-butyl-3-hydroxy-1,11,15-trimethyl-5-oxo-7-(pyridin-3-yl)-6,10,17,19-tetraoxa-18-silapentacyclo[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(di-tert-butylsilylene)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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