Tesetaxel
[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-[(dimethylamino)methyl]-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
Molecular Identity
Tesetaxel
[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-[(dimethylamino)methyl]-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
PubChem CID: 6918574
2D Structure
Properties
C46H60FN3O13
Molecular Formula
882.00
Molecular Weight
g/mol
881.4110
Exact Mass
Da
3.3
XLogP
Drug-like (Lipinski: < 5)
202
TPSA
May have limited oral absorption
3
H-Bond Donors
16
H-Bond Acceptors
1780
Complexity
SMILES
Canonical SMILES
SMILES: CC1=C2C3C(C4(CCC5C(C4C(C(C2(C)C)(CC1OC(=O)C(C(C6=C(C=CC=N6)F)NC(=O)OC(C)(C)C)O)O)OC(=O)C7=CC=CC=C7)(CO5)OC(=O)C)C)OC(O3)CN(C)CIsomeric SMILES
SMILES: CC1=C2[C@@H]3[C@H]([C@@]4(CC[C@@H]5[C@]([C@H]4[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C6=C(C=CC=N6)F)NC(=O)OC(C)(C)C)O)O)OC(=O)C7=CC=CC=C7)(CO5)OC(=O)C)C)O[C@@H](O3)CN(C)CSynonyms(20)
Tesetaxel333754-36-2DJ-927UG97LO5M8Y[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-[(dimethylamino)methyl]-18-[(2R,3S)-3-(3-fluoropyridin-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoateDTXSID00870326tesetaxelum((2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-((dimethylamino)methyl)-18-((2R,3S)-3-(3-fluoropyridin-2-yl)-2-hydroxy-3-((2-methylpropan-2-yl)oxycarbonylamino)propanoyl)oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo(14.3.1.02,6.07,14.010,13)icos-1(19)-en-15-yl) benzoateRefChem:188313DTXCID201511476Tesetaxel [INN]UNII-UG97LO5M8YDJ 927;DJ927DJ 927
Data from PubChem (NCBI)
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