ecteinascidin 770

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 3
Total Number of Articles : 1
PubChem 10952807
Molecular Formula

C40H42N4O10S

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)C#N)COC(=O)[C@@]8(CS5)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O

InChI

InChI=1S/C40H42N4O10S/c1-17-9-21-10-23-24(13-41)44-25-14-51-39(48)40(22-12-27(49-5)26(46)11-20(22)7-8-42-40)15-55-38(32(44)31(43(23)4)28(21)33(47)34(17)50-6)30-29(25)37-36(52-16-53-37)18(2)35(30)54-19(3)45/h9,11-12,23-25,31-32,38,42,46-47H,7-8,10,14-16H2,1-6H3/t23-,24-,25-,31+,32+,38+,40+/m0/s1

synonyms
  • Ecteinascidin 770
  • 114899-80-8
  • [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate
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Properties
Property Value
MW 770.8 g/mol
HBD 3
HBA 15
Rotatable Bond Count 4
Exact Mass 770.26216472 g/mol
Monoisotopic Mass 770.26216472 g/mol
Heavy Atom Count 55
Isotope Atom Count 0
Atom Stereo Count 7
Covalent Unit Count 1
Complexity 1550
xlogp 3.7
Topological Polar Surface Area 198