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Substance Name: Ecteinascidin 729
RN: 114899-27-3
InChIKey: UPGCDKVJPIRNTG-VIHNCQKYSA-N

Note

  • A complex structure that includes isoquinolines joined by a cyclic ester; Guanine N2 alkylator with potent antiproliferative activity; a marine natural product from Ecteinascidia turbinata; metabolite of ecteinascidin-743.

Molecular Weight

  • 747.818
 
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Names and Synonyms

Results Name

  • Ecteinascidin 729

Synonyms

  • Ecteinascidine 729
  • Et 729

Registry Numbers

CAS Registry Number

  • 114899-27-3

System Generated Number

  • 0114899273

Structure Descriptors

InChI

1S/C38H41N3O11S/c1-15-8-19-9-21-36(45)41-22-12-49-37(46)38(20-11-24(47-4)23(43)10-18(20)6-7-39-38)13-53-35(29(41)28(40-21)25(19)30(44)31(15)48-5)27-26(22)34-33(50-14-51-34)16(2)32(27)52-17(3)42/h8,10-11,21-22,28-29,35-36,39-40,43-45H,6-7,9,12-14H2,1-5H3/t21-,22+,28+,29-,35-,36+,38-/m1/s1

InChIKey

UPGCDKVJPIRNTG-VIHNCQKYSA-N

Smiles

c12cc(c(OC)c(O)c2[C@H]2[C@@H]3[C@H]4c5c([C@@H]([N@@]3[C@@H](O)[C@H](N2)C1)COC(=O)[C@@]1(NCCc2cc(c(cc12)OC)O)CS4)c1OCOc1c(c5OC(C)=O)C)C