kos-1584 Report issue

Botanical Experimental
AACT DrugBank PubChem

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Chemistry

Mol. Mass

489.68

ALogP

5.04

Rule of 5

No

Rule of 3

No
Details
  • SMILES: C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C1
  • InChIKey: XAYAKDZVINDZGB-BMVMHAJPSA-N
    InChI=1S/C27H39NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h8,10-11,13,15,17,19,22-23,25,29,31H,9,12,14H2,1-7H3/b10-8+,16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL4297296   ChEMBL
kos-1584

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