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Substance Name: Simarolide
RN: 1260-58-8
InChIKey: XNXXVFZJNZBURI-WCMQAIAJSA-N

Note

  • Quassinoid which inhibits incorporation of thymidine into chick embryo fibroblasts by Rous sarcoma virus.

Molecular Formula

  • C27-H36-O9

Molecular Weight

  • 504.5724
 
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Names and Synonyms

Name of Substance

  • Simarolide

Systematic Name

  • 24-Nor-16,17-secocholane-16,23-dioic acid, 11-(acetyloxy)-2,7,21-trihydroxy-4,8-dimethyl-1,17-dioxo-, gamma-lactone delta-lactone, (2alpha,4alpha,5alpha,7alpha,11alpha,13alpha,14beta,20R)-

Registry Numbers

CAS Registry Number

  • 1260-58-8

System Generated Number

  • 0001260588

Structure Descriptors

InChI

1S/C27H36O9/c1-12-6-16(29)24(33)26(4)15(12)8-19-27(5)18(9-21(31)36-19)25(3,10-17(22(26)27)35-13(2)28)23(32)14-7-20(30)34-11-14/h12,14-19,22,29H,6-11H2,1-5H3/t12-,14-,15+,16+,17-,18+,19-,22-,25-,26+,27-/m1/s1

InChIKey

XNXXVFZJNZBURI-WCMQAIAJSA-N

Smiles

C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H](C[C@@]([C@@H]4CC(=O)O3)(C)C(=O)[C@@H]5CC(=O)OC5)OC(=O)C)C)C)O