Chem
J-GLOBAL ID：200907034352779859   Nikkaji number：J925.181B

(8S,9R,21S,22R)-28,30-Diethoxy-5,12:18,25-dipentano-8,9:21,22-diethanopentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(27),3,5,7(30),10,12,14(29),16,18,20(28),23,25-dodecaene-27,29-diol

(8S,9R,21S,22R)-28,30-ジエトキシ-5,12:18,25-ジペンタノ-8,9:21,22-ジエタノペンタシクロ[21.3.1.13,7.110,14.116,20]トリアコンタ-1(27),3,5,7(30),10,12,14(29),16,18,20(28),23,25-ドデカエン-27,29-ジオール
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： C48H56O4
Molecular formula furigana： C48-H56-O4
Molecular weight： 696.972
InChI： InChI=1S/C48H56O4/c1-3-51-47-35-21-31-13-9-5-7-12-30-20-34(46(50)41(23-30)37-15-17-39(37)43(47)25-31)28-36-22-32-14-10-6-8-11-29-19-33(27-35)45(49)42(24-29)38-16-18-40(38)44(26-32)48(36)52-4-2/h19-26,37-40,49-50H,3-18,27-28H2,1-2H3/t37-,38-,39+,40?/m1/s1
InChI key： QCSPVTDNDJUXHI-UJHLSLEDSA-N
SMILES： CCOc1c2Cc3cc4CCCCCc5cc(Cc6cc7CCCCCc(c2)cc1[C@H]1CC[C@H]1c(c7)c6O)c(OCC)c(c5)[C@H]1CC[C@H]1c(c4)c3O
Systematic name  (3)：
  • (8S,9R,21S,22R)-28,30-ジエトキシ-5,12:18,25-ジペンタノ-8,9:21,22-ジエタノペンタシクロ[21.3.1.13,7.110,14.116,20]トリアコンタ-1(27),3,5,7(30),10,12,14(29),16,18,20(28),23,25-ドデカエン-27,29-ジオール
  • (33R,36S,40R,43S)-6,22-ジエトキシノナシクロ[21.9.4.47,17.13,31.15,9.115,19.121,25.033,36.040,43]テトラテトラコンタ-1,3(37),5,7,9(44),15,17,19(39),21,23,25(38),31-ドデカエン-2,18-ジオール
  • (33R,36S,40R,43S)-6,22-diethoxynonacyclo[21.9.4.47,17.13,31.15,9.115,19.121,25.033,36.040,43]tetratetraconta-1,3(37),5,7,9(44),15,17,19(39),21,23,25(38),31-dodecaene-2,18-diol
Other name (1)：
  • (8S,9R,21S,22R)-28,30-Diethoxy-5,12:18,25-dipentano-8,9:21,22-diethanopentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(27),3,5,7(30),10,12,14(29),16,18,20(28),23,25-dodecaene-27,29-diol
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