Chem
J-GLOBAL ID：200907032285377330   Nikkaji number：J33.896F

Ergocryptinine

エルゴクリプチニン
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： C32H41N5O5
Molecular formula furigana： C32-H41-N5-O5
Molecular weight： 575.710
InChI： InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24+,25-,26-,31+,32-/m0/s1
InChI key： YDOTUXAWKBPQJW-JJANYQHSSA-N
SMILES： CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C
Systematic name  (3)：
  • (8α)-12′-ヒドロキシ-2′-(1-メチルエチル)-5′α-(2-メチルプロピル)エルゴタマン-3′,6′,18-トリオン
  • (4S,7R)-N-[(1S,2S,4R,7S)-2-ヒドロキシ-7-(2-メチルプロピル)-5,8-ジオキソ-4-(プロパン-2-イル)-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
  • (4S,7R)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-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 (5)：
  • エルゴクリプチニン
  • α-エルゴクリプチニン
  • Ergocryptinine
  • α-Ergocryptinine
  • (8α)-12′-Hydroxy-2′-(1-methylethyl)-5′α-(2-methylpropyl)ergotaman-3′,6′,18-trione
CAS registry number： 511-10-4
Regulation number (1)：
  • EINECS2081228
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