Chem
J-GLOBAL ID：200907004945447155   Nikkaji number：J14.843A

Ergocristine

エルゴクリスチン
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： C35H39N5O5
Molecular formula furigana： C35-H39-N5-O5
Molecular weight： 609.727
InChI： InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1
InChI key： HEFIYUQVAZFDEE-MKTPKCENSA-N
SMILES： CC(C)[C@@]1(NC(=O)[C@H]2CN(C)[C@@H]3Cc4c[nH]c5cccc(C3=C2)c45)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
Systematic name  (3)：
  • 12′-ヒドロキシ-2′-イソプロピル-5′α-ベンジルエルゴタマン-3′,6′,18-トリオン
  • (4R,7R)-N-[(1S,2S,4R,7S)-7-ベンジル-2-ヒドロキシ-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
  • (4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-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 (3)：
  • エルゴクリスチン
  • Ergocristine
  • 12′-Hydroxy-2′-isopropyl-5′α-benzylergotaman-3′,6′,18-trione
CAS registry number： 511-08-0
Regulation number (3)：
  • 8-(2)-800
  • 8-(2)-873
  • EINECS2081207
KEGG COMPOUND： C09164
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