ortataxel

Ortataxel is a drug used in chemotherapy. , Spectrum Pharmaceuticals has the drug in a Phase 2 clinical trial.

Chemical data

Formula: C44H57NO17
Molecular weight: 871.9 g/mol
IUPAC name: [(1S,2S,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
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[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)C
InChIKey: BWKDAMBGCPRVPI-FMWKWGOESA-N
XLogP: 3.7
Polar surface area: 246 Å²
H-bond donors: 3
H-bond acceptors: 17
Formal charge: 0

via PubChem

Wikidata facts

Subclass of: chemical compound
Mass: 871.362649

Show 4 more facts

chemical formula: C₄₄H₅₇NO₁₇
canonical 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)C
isomeric SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[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)C
subject has role: antineoplastic

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Encyclopedic overview

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Contents

References

{{Drugbox | Watchedfields = changed | verifiedrevid = 444426587 | IUPAC_name = (3aS,4R,7R,8aS,9S,10aR,12aS,13S,13aS)-7,12a-bis(acetyloxy)-4-({(2R,3S)-3-[tert-butoxycarbonyl)amino]-2-hydroxy-5-methylhexanoyl}oxy)-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[1,3]dioxolo[8,9]cyclodeca[1,2-d][1]benzoxet-13-yl benzoate | image = Ortataxel.svg | image_class = skin-invert-image

Excerpted from Wikipedia’s “ortataxel” article, available under the CC BY-SA 4.0 licence.

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