simotaxel Report issue

Small molecule Experimental
AACT MeSH PubChem

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Chemistry

Mol. Mass

896.02

ALogP

4.67

Rule of 5

No

Rule of 3

No
Details
  • SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CCCC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)C)c4cccs4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
  • InChIKey: SLGIWUWTSWJBQE-VLCCYYTCSA-N
    InChI=1S/C46H57NO15S/c1-23(2)58-42(55)47-33(29-18-13-19-63-29)34(50)41(54)59-28-21-46(56)38(61-40(53)27-14-9-8-10-15-27)36-44(7,30(49)20-31-45(36,22-57-31)62-25(4)48)37(51)35(32(24(28)3)43(46,5)6)60-39(52)26-16-11-12-17-26/h8-10,13-15,18-19,23,26,28,30-31,33-36,38,49-50,56H,11-12,16-17,20-22H2,1-7H3,(H,47,55)/t28-,30-,31+,33-,34+,35+,36-,38-,44+,45-,46+/m0/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL2107372   ChEMBL
simotaxel

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