Chem
J-GLOBAL ID：200907098007762437   Nikkaji number：J438.834H

Icaceine

イカセイン
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： C22H33NO4
Molecular formula furigana： C22-H33-N-O4
Molecular weight： 375.509
InChI： InChI=1S/C22H33NO4/c1-20-9-7-16(24)22(3)17(20)14(27-19(22)25)10-12-13(20)6-8-21(2)15(23(4)5)11-26-18(12)21/h10,13-18,24H,6-9,11H2,1-5H3/t13?,14-,15+,16+,17-,18+,20-,21?,22+/m1/s1
InChI key： MRVMMDQTZLIFLF-XXUOHSJXSA-N
SMILES： CN(C)[C@H]1CO[C@H]2C3=C[C@H]4OC(=O)[C@]5(C)[C@H]4[C@](C)(CC[C@@H]5O)C3CCC12C
Systematic name  (3)：
  • (9ξ,13ξ)-17β-ジメチルアミノ-3β,6β-ジヒドロキシ-4-メチル-15-オキサ-5α-アンドロスタ-7-エン-4β-カルボン酸γ-ラクトン
  • (1R,6R,9S,12R,15R,16S,19R)-6-(ジメチルアミノ)-16-ヒドロキシ-1,5,15-トリメチル-8,13-ジオキサペンタシクロ[10.6.1.02,10.05,9.015,19]ノナデカ-10-エン-14-オン
  • (1R,6R,9S,12R,15R,16S,19R)-6-(dimethylamino)-16-hydroxy-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one
Other name (3)：
  • イカセイン
  • Icaceine
  • (9ξ,13ξ)-17β-Dimethylamino-3β,6β-dihydroxy-4-methyl-15-oxa-5α-androst-7-ene-4β-carboxylic acid γ-lactone
KEGG COMPOUND： C08689
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