Trabectedin

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 106
Total Number of Articles : 67
PubChem 108150
Molecular Formula

C39H43N3O11S

SMILES

CC1=CC2=C([C@@H]3[C@@H]4[C@H]5C6=C(C(=C7C(=C6[C@@H](N4[C@H]([C@H](C2)N3C)O)COC(=O)[C@@]8(CS5)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O

InChI

InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+/m0/s1

synonyms
  • Trabectedin
  • 114899-77-3
  • Ecteinascidin
Click to show/hide the synonyms
Properties
Property Value
MW 761.8 g/mol
HBD 4
HBA 15
Rotatable Bond Count 4
Exact Mass 761.26183037 g/mol
Monoisotopic Mass 761.26183037 g/mol
Heavy Atom Count 54
Isotope Atom Count 0
Atom Stereo Count 7
Covalent Unit Count 1
Complexity 1450
xlogp 3.4
Topological Polar Surface Area 194