Chem
J-GLOBAL ID：200907063527647918   Nikkaji number：J1.108.393E

Isogosterone A

イソゴステロンA
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： C29H42O5
Molecular formula furigana： C29-H42-O5
Molecular weight： 470.650
InChI： InChI=1S/C29H42O5/c1-18(2)8-7-9-19(3)29-15-14-28(34-29)23-11-10-21-16-22(31)12-13-26(21,5)24(23)17-25(32-20(4)30)27(28,6)33-29/h12-13,16,18-19,23-25H,7-11,14-15,17H2,1-6H3/t19?,23-,24+,25+,26+,27+,28-,29+/m1/s1
InChI key： ZZVFELKCOKHBRK-IEEKRVCOSA-N
SMILES： CC(C)CCCC(C)[C@]12CC[C@@]3(O1)[C@@H]1CCC4=CC(=O)C=C[C@]4(C)[C@H]1C[C@H](OC(=O)C)[C@]3(C)O2
Systematic name  (3)：
  • (2R)-10aβ,12aβ-ジメチル-12α-アセトキシ-2-(1,5-ジメチルヘキシル)-3,4,4a,4bβ,5,6,10bα,11,12,12a-デカヒドロ-2α,4aα-エポキシ-2H-フェナントロ[2,1-b]ピラン-8(10aH)-オン
  • (1R,2R,10R,11S,13S,14S,16R)-10,14-ジメチル-16-(6-メチルヘプタン-2-イル)-7-オキソ-15,19-ジオキサペンタシクロ[14.2.1.01,14.02,11.05,10]ノナデカ-5,8-ジエン-13-イル アセタート
  • (1R,2R,10R,11S,13S,14S,16R)-10,14-dimethyl-16-(6-methylheptan-2-yl)-7-oxo-15,19-dioxapentacyclo[14.2.1.01,14.02,11.05,10]nonadeca-5,8-dien-13-yl acetate
Other name (3)：
  • (2R)-10aβ,12aβ-Dimethyl-12α-acetoxy-2-(1,5-dimethylhexyl)-3,4,4a,4bβ,5,6,10bα,11,12,12a-decahydro-2α,4aα-epoxy-2H-phenanthro[2,1-b]pyran-8(10aH)-one
  • Isogosterone A
  • イソゴステロンA
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