dihydroergocristine mesylate Report issue

Small molecule Experimental
ChEMBL Drug Central KEGG MeSH PubChem

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Chemistry

Mol. Mass

611.74

ALogP

2.72

Rule of 5

No

Rule of 3

No
Details
  • SMILES: CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3[C@@H](Cc4c[nH]c5cccc3c45)N(C)C2)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C1=O
  • InChIKey: DEQITUUQPICUMR-HJPBWRTMSA-N
    InChI=1S/C35H41N5O5/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/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL601773   ChEMBL
dihydroergocristine *

CHEMBL1255837   ChEMBL
dihydroergocristine mesylate

05D48LUM4Z   NCATS
dihydroergocristine *

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