Tpi 287
[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate
Molecular Identity
Tpi 287
[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate
PubChem CID: 11564168
2D Structure
Properties
C46H63NO15
Molecular Formula
870.00
Molecular Weight
g/mol
869.4198
Exact Mass
Da
4.6
XLogP
Drug-like (Lipinski: < 5)
212
TPSA
May have limited oral absorption
3
H-Bond Donors
15
H-Bond Acceptors
1800
Complexity
SMILES
Canonical SMILES
SMILES: CC1=C2C(C3C4(C(CC5C(C4C(C(C2(C)C)(CC1OC(=O)C(C(CC(C)C)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO5)OC(=O)C)OC(O3)C=C)C)OC(=O)CIsomeric SMILES
SMILES: CC1=C2[C@@H]([C@H]3[C@@]4([C@H](C[C@@H]5[C@]([C@H]4[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO5)OC(=O)C)OC(O3)C=C)C)OC(=O)CSynonyms(18)
TPI-287849213-15-6TPI 287DTXSID50233967A2VM2V569ARefChem:933229Taxane Analogue TPI 287DTXCID80156458[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-Diacetyloxy-9-ethenyl-17-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoateorb1740910SCHEMBL10000720(1S,2S,4S,7S,7aR,7a1S,10aS,11aR,13aS,13bR)-1-(benzoyloxy)-4-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-5-methylhexanoyl)oxy)-2-hydroxy-5,7a1,14,14-tetramethyl-9-vinyl-2,3,4,7,7a,7a1,10a,11,11a,13,13a,13b-dodecahydro-1H-8,10,12-trioxa-2,6-methanocyclobuta[b]cyclodeca[de]naphthalene-7,13a-diyl diacetateDA-78560HY-126899CS-0108063
Data from PubChem (NCBI)
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