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Chemistry

Mol. Mass

787.22

ALogP

0.39

Rule of 5

No

Rule of 3

No
Details
  • SMILES: Cl.COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)\C(=N\NC(=O)CCCCCN6C(=O)C=CC6=O)\CO
  • InChIKey: NGKHWQPYPXRQTM-UKFSEGPMSA-N
    InChI=1S/C37H42N4O13.ClH/c1-17-32(46)20(38)13-27(53-17)54-22-15-37(51,23(16-42)39-40-24(43)9-4-3-5-12-41-25(44)10-11-26(41)45)14-19-29(22)36(50)31-30(34(19)48)33(47)18-7-6-8-21(52-2)28(18)35(31)49;/h6-8,10-11,17,20,22,27,32,42,46,48,50-51H,3-5,9,12-16,38H2,1-2H3,(H,40,43);1H/b39-23+;/t17-,20-,22-,27-,32+,37-;/m0./s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL2107827   ChEMBL
aldoxorubicin hydrochloride *

CHEMBL2107818   ChEMBL
aldoxorubicin

Aldoxorubicin   Wikipedia

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