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2D Structure

Paclitaxel


  • SKU Code: CH139942
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Chemical Name - Paclitaxel
Mol Weight - 853.915
Smiles - CC(C)([C@@](C1)([C@H](C([C@]2([C@@H](C[C@@H]3O)OC2)OC(C)=O)[C@]3(C)C([C@@H]2OC(C)=O)=O)OC(c3ccccc3)=O)O)C2=C(C)[C@H]1OC([C@@H]([C@H](c1ccccc1)NC(c1ccccc1)=O)O)=O
Property Name Property Value
Mol NamePaclitaxel
Molweight853.915
Monoisotopic Mass853.330959
Clogp3.188
Clogs-6.289
H Acceptors15
H Donors4
Total Surface Area605.19
Relative Psa0.29577
Polar Surface Area221.29
Druglikeness0.82049
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Shape Index0.32258
Molecular Flexibility0.26595
Molecular Complexity1.1053
Fragments1
Non H Atoms62
Non Ch Atoms15
Electronegative Atoms15
Stereo Centers11
Rotatable Bonds14
Rings Closures7
Small Rings6
Aromatic Rings3
Aromatic Atoms18
Sp3 Atoms29
Symmetric Atoms7
Amides1
SmilesCC(C)([C@@](C1)([C@H](C([C@]2([C@@H](C[C@@H]3O)OC2)OC(C)=O)[C@]3(C)C([C@@H]2OC(C)=O)=O)OC(c3ccccc3)=O)O)C2=C(C)[C@H]1OC([C@@H]([C@H](c1ccccc1)NC(c1ccccc1)=O)O)=O
InChIKeyInChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)
InChIRCINICONZNJXQF-SCEVTEGJSA-N

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