Chem
J-GLOBAL ID：200907048969520110   Nikkaji number：J779.818K

4,4a,4bβ,5,6,6a,12,12aβ,12b,13,14,14aβ-Dodecahydro-6α-(pentanoyloxy)-12α-hydroxy-4aα,6aα,12bα-trimethyl-9-(3-pyridinyl)spiro[1,3,7,10-tetraoxabenzo[b]chrysene-2(11H),1′-cyclohexan]-11-one

4,4a,4bβ,5,6,6a,12,12aβ,12b,13,14,14aβ-ドデカヒドロ-6α-(ペンタノイルオキシ)-12α-ヒドロキシ-4aα,6aα,12bα-トリメチル-9-(3-ピリジニル)スピロ[1,3,7,10-テトラオキサベンゾ[b]クリセン-2(11H),1′-シクロヘキサン]-11-オン
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： C36H47NO8
Molecular formula furigana： C36-H47-N-O8
Molecular weight： 621.771
InChI： InChI=1S/C36H47NO8/c1-5-6-12-28(38)43-27-19-25-33(2,16-13-26-34(25,3)21-41-36(45-26)14-8-7-9-15-36)31-30(39)29-24(44-35(27,31)4)18-23(42-32(29)40)22-11-10-17-37-20-22/h10-11,17-18,20,25-27,30-31,39H,5-9,12-16,19,21H2,1-4H3/t25-,26+,27+,30+,31-,33+,34+,35-/m1/s1
InChI key： XJZLLIDFDUSIKU-FAQMIPSASA-N
SMILES： CCCCC(=O)O[C@H]1C[C@H]2[C@]3(C)COC4(CCCCC4)O[C@H]3CC[C@]2(C)[C@H]2[C@@H](O)c3c(O[C@]12C)cc(oc3=O)c1cccnc1
Systematic name  (3)：
  • 4,4a,4bβ,5,6,6a,12,12aβ,12b,13,14,14aβ-ドデカヒドロ-6α-(ペンタノイルオキシ)-12α-ヒドロキシ-4aα,6aα,12bα-トリメチル-9-(3-ピリジニル)スピロ[1,3,7,10-テトラオキサベンゾ[b]クリセン-2(11H),1′-シクロヘキサン]-11-オン
  • (1'S,2'S,3'R,11'S,12'S,14'R,15'R,20'S)-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'-テトラオキサスピロ[シクロヘキサン-1,18'-ペンタシクロ[12.8.0.02,11.04,9.015,20]ドコサン]-4'(9'),7'-ジエン-12'-イル ペンタノアート
  • (1'S,2'S,3'R,11'S,12'S,14'R,15'R,20'S)-3'-hydroxy-1',11',15'-trimethyl-5'-oxo-7'-(pyridin-3-yl)-6',10',17',19'-tetraoxaspiro[cyclohexane-1,18'-pentacyclo[12.8.0.02,11.04,9.015,20]docosane]-4'(9'),7'-dien-12'-yl pentanoate
Other name (1)：
  • 4,4a,4bβ,5,6,6a,12,12aβ,12b,13,14,14aβ-Dodecahydro-6α-(pentanoyloxy)-12α-hydroxy-4aα,6aα,12bα-trimethyl-9-(3-pyridinyl)spiro[1,3,7,10-tetraoxabenzo[b]chrysene-2(11H),1′-cyclohexan]-11-one
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