Chem
J-GLOBAL ID：200907087959065339   Nikkaji number：J33.904K

Ergosine

エルゴシン
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： C30H37N5O5
Molecular formula furigana： C30-H37-N5-O5
Molecular weight： 547.656
InChI： InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1
InChI key： NESVMZOPWPCFAU-ZPRCMDFASA-N
SMILES： CC(C)C[C@@H]1N2C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)O[C@@]2(O)[C@@H]2CCCN2C1=O
Systematic name  (3)：
  • 12′-ヒドロキシ-2′-メチル-5′α-(2-メチルプロピル)エルゴタマン-3′,6′,18-トリオン
  • (4R,7R)-N-[(1S,2S,4R,7S)-2-ヒドロキシ-4-メチル-7-(2-メチルプロピル)-5,8-ジオキソ-3-オキサ-6,9-ジアザトリシクロ[7.3.0.02,6]ドデカン-4-イル]-6-メチル-6,11-ジアザテトラシクロ[7.6.1.02,7.012,16]ヘキサデカ-1(16),2,9,12,14-ペンタエン-4-カルボキサミド
  • (4R,7R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide
Other name (3)：
  • エルゴシン
  • Ergosine
  • 12′-Hydroxy-2′-methyl-5′α-(2-methylpropyl)ergotaman-3′,6′,18-trione
CAS registry number： 561-94-4
Regulation number (2)：
  • KE7200000
  • EINECS2092266
KEGG COMPOUND： C09167
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