Paclitaxel

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 3312
Total Number of Articles : 7278
PubChem 36314
Molecular Formula

C47H51NO14

SMILES

CC1=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](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C

InChI

InChI=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)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1

synonyms
  • 33069-62-4
  • P88XT4IS4D
  • Paclitaxel
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Properties
Property Value
MW 853.9 g/mol
HBD 4
HBA 14
Rotatable Bond Count 14
Exact Mass 853.33095530 g/mol
Monoisotopic Mass 853.33095530 g/mol
Heavy Atom Count 62
Isotope Atom Count 0
Atom Stereo Count 11
Covalent Unit Count 1
Complexity 1790
xlogp 2.5
Topological Polar Surface Area 221