TXL

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Summary

Name:TAXOTERE
Formula:C43 H53 N O14
Formal charge:0
Molecular weight:807.879 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2beta,5beta,7alpha,8alpha,10alpha,13alpha)-4-(acetyloxy)-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OC(C)(C)C)NC(c1ccccc1)C(O)C(=O)OC4C(=C3C(O)C(=O)C6(C(C(OC(=O)c2ccccc2)C(O)(C3(C)C)C4)C5(OC(=O)C)C(OC5)CC6O)C)C
SMILES_CANONICALCACTVS3.341CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C
SMILESCACTVS3.341CC(=O)O[C]12CO[CH]1C[CH](O)[C]3(C)[CH]2[CH](OC(=O)c4ccccc4)[C]5(O)C[CH](OC(=O)[CH](O)[CH](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([CH](O)C3=O)C5(C)C)C
SMILES_CANONICALOpenEye OEToolkits1.5.0CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](c5ccccc5)NC(=O)OC(C)(C)C)O)O)OC(=O)c6ccccc6)(CO4)OC(=O)C)O)C)O
SMILESOpenEye OEToolkits1.5.0CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(c5ccccc5)NC(=O)OC(C)(C)C)O)O)OC(=O)c6ccccc6)(CO4)OC(=O)C)O)C)O
InChIInChI1.03InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1
InChIKeyInChI1.03ZDZOTLJHXYCWBA-VCVYQWHSSA-N
171916
PDB entries from 2020-12-02