TESETAXEL

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Synonyms
Status
Molecule Category Free-form
UNII UG97LO5M8Y
EPA CompTox DTXSID00870326

Structure

InChI Key MODVSQKJJIBWPZ-VLLPJHQWSA-N
Smiles CC(=O)O[C@@]12CO[C@@H]1CC[C@@]1(C)[C@@H]3O[C@H](CN(C)C)O[C@@H]3C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ncccc4F)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C
InChI
InChI=1S/C46H60FN3O13/c1-24-28(58-40(54)34(52)33(32-27(47)17-14-20-48-32)49-41(55)63-42(3,4)5)21-46(56)38(61-39(53)26-15-12-11-13-16-26)36-44(8,19-18-29-45(36,23-57-29)62-25(2)51)37-35(31(24)43(46,6)7)59-30(60-37)22-50(9)10/h11-17,20,28-30,33-38,52,56H,18-19,21-23H2,1-10H3,(H,49,55)/t28-,29+,30+,33-,34+,35+,36-,37+,38-,44+,45-,46+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H60FN3O13
Molecular Weight 881.99
AlogP 4.56
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 201.51
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 63.0

Related Entries

Cross References

Resources Reference
CAS NUMBER 333754-36-2
ChEMBL CHEMBL2107787
DrugBank DB12019
FDA SRS UG97LO5M8Y
PubChem 6918574
SureChEMBL SCHEMBL12060837
ZINC ZINC000169292819
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