docetaxel

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 87
Total Number of Articles : 56
PubChem 148124
Molecular Formula

C43H53NO14

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)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O

InChI

InChI=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

synonyms
  • docetaxel
  • 114977-28-5
  • Taxotere
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Properties
Property Value
MW 807.9 g/mol
HBD 5
HBA 14
Rotatable Bond Count 13
Exact Mass 807.34660536 g/mol
Monoisotopic Mass 807.34660536 g/mol
Heavy Atom Count 58
Isotope Atom Count 0
Atom Stereo Count 11
Covalent Unit Count 1
Complexity 1660
xlogp 1.6
Topological Polar Surface Area 224