Docetaxal

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 1
Total Number of Articles : 1
PubChem 147895
Molecular Formula

C45H55NO15

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)OC(=O)C

InChI

InChI=1S/C45H55NO15/c1-23-28(58-39(53)33(50)32(26-16-12-10-13-17-26)46-40(54)61-41(4,5)6)21-45(55)37(59-38(52)27-18-14-11-15-19-27)35-43(9,29(49)20-30-44(35,22-56-30)60-25(3)48)36(51)34(57-24(2)47)31(23)42(45,7)8/h10-19,28-30,32-35,37,49-50,55H,20-22H2,1-9H3,(H,46,54)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1

synonyms
  • Docetaxal
  • 125354-16-7
  • 10-Acetyl Docetaxel
Click to show/hide the synonyms
Properties
Property Value
MW 849.9 g/mol
HBD 4
HBA 15
Rotatable Bond Count 15
Exact Mass 849.35717005 g/mol
Monoisotopic Mass 849.35717005 g/mol
Heavy Atom Count 61
Isotope Atom Count 0
Atom Stereo Count 11
Covalent Unit Count 1
Complexity 1770
xlogp 2.2
Topological Polar Surface Area 231