epothilone B

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 66
Total Number of Articles : 63
PubChem 448013
Molecular Formula

C27H41NO6S

SMILES

C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C

InChI

InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1

synonyms
  • Epothilone B
  • Patupilone
  • 152044-54-7
Click to show/hide the synonyms
Properties
Property Value
MW 507.7 g/mol
HBD 2
HBA 8
Rotatable Bond Count 2
Exact Mass 507.26545920 g/mol
Monoisotopic Mass 507.26545920 g/mol
Heavy Atom Count 35
Isotope Atom Count 0
Atom Stereo Count 7
Covalent Unit Count 1
Complexity 816
xlogp 4.2
Topological Polar Surface Area 138