milataxel Report issue

Small molecule Experimental
AACT ChEMBL DrugBank MeSH PubChem

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Chemistry

Mol. Mass

852.93

ALogP

4.06

Rule of 5

No

Rule of 3

No
Details
  • SMILES: CCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)C2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](CC(=O)OC(C)(C)C)c4ccco4)C(C)=C([C@@H](O)C(=O)[C@@]21C)C3(C)C
  • InChIKey: GJQWFXNJAXOCBV-XVGNUGADSA-N
    InChI=1S/C45H56O16/c1-10-31(47)58-29-20-30-44(22-56-30,60-24(3)46)36-38(59-39(52)25-15-12-11-13-16-25)45(54)21-28(23(2)33(42(45,7)8)35(50)37(51)43(29,36)9)57-40(53)34(49)26(27-17-14-18-55-27)19-32(48)61-41(4,5)6/h11-18,26,28-30,34-36,38,49-50,54H,10,19-22H2,1-9H3/t26-,28-,29-,30+,34+,35+,36?,38-,43+,44-,45+/m0/s1
  • Chirality: Racemic Mixture
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL2107759   ChEMBL
milataxel

Milataxel   Wikipedia

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