cinobufotalin Report issue

Small molecule Experimental
AACT PubChem

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Chemistry

Mol. Mass

458.55

ALogP

2.91

Rule of 5

Yes

Rule of 3

No
Details
  • SMILES: CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1
  • InChIKey: KBKUJJFDSHBPPA-ZNCGZLKOSA-N
    InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23+,24+,25-,26+/m0/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL517341   ChEMBL
cinobufotalin

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