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Chemistry

Mol. Mass

633.65

ALogP

2.23

Rule of 5

No

Rule of 3

No
Details
  • SMILES: COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](OCc6ccccc6)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
  • InChIKey: FIGNGSHKNAHTSH-JJMFXPFOSA-N
    InChI=1S/C34H35NO11/c1-16-33(44-15-17-7-4-3-5-8-17)20(35)11-24(45-16)46-22-13-34(42,23(37)14-36)12-19-26(22)32(41)28-27(30(19)39)29(38)18-9-6-10-21(43-2)25(18)31(28)40/h3-10,16,20,22,24,33,36,39,41-42H,11-15,35H2,1-2H3/t16-,20-,22-,24-,33+,34-/m0/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL2110580   ChEMBL
berubicin *

CHEMBL2103796   ChEMBL
berubicin hydrochloride

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