Ortataxel
[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
Molecular Identity
Ortataxel
[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
PubChem CID: 6918412
2D Structure
Properties
C44H57NO17
Molecular Formula
871.90
Molecular Weight
g/mol
871.3626
Exact Mass
Da
3.7
XLogP
Drug-like (Lipinski: < 5)
246
TPSA
May have limited oral absorption
3
H-Bond Donors
17
H-Bond Acceptors
1880
Complexity
SMILES
Canonical SMILES
SMILES: CC1=C2C(C(=O)C3(C(CC4C(C3C(C5(C2(C)C)C(C1OC(=O)C(C(CC(C)C)NC(=O)OC(C)(C)C)O)OC(=O)O5)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)CIsomeric SMILES
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]5(C2(C)C)[C@H]([C@@H]1OC(=O)[C@@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)O)OC(=O)O5)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)CSynonyms(20)
Ortataxel186348-23-2Bay-59-8862IDN-5109SB-T-101131IDN 5109idn5109BAY 59-8862SB-T 101131IND51098H61Y4E29N[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate13-(N-tert-butoxycarbonyl-beta-isobutyisoserinyl)-14-hydroxy-baccatin-1,14-carbonateDTXSID10870170(3aS,4R,5E,7R,8aS,9S,10aR,12aS,12bR,13S,13aS)-7,12a-Bis(acetyloxy)-13-(benzoyloxy)-9-hydroxy-5,8a,14,14-tetramethyl-2,8-dioxo-3a,4,7,8,8a,9,10,10a,12,12a,12b,13-dodecahydro-6,13a-methano-13aH-oxeto(2',3':5',6')benzo(1',2':4,5)cyclodeca(1,2-d)-1,3-dioxol-4-yl(2R,3S)-3-(((1,1-dimethylethoxy)carbonyl)amino)-2-hydroxy-5-methylhexanoate
Data from PubChem (NCBI)
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