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Substance Name: Calyculin B
RN: 107537-44-0
InChIKey: FKAWLXNLHHIHLA-REYRJGSJSA-N

Note

  • A standard for evaluating serine-threonine proteinase inhibitors.

Molecular Weight

  • 1009.18
 
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Names and Synonyms

  • Calyculin B

Registry Numbers

CAS Registry Number

  • 107537-44-0

System Generated Number

  • 0107537440

Structure Descriptors

InChI

1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20+,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1

InChIKey

FKAWLXNLHHIHLA-REYRJGSJSA-N

Smiles

C1([C@@]2(C[C@H]([C@H](C)[C@@H](C\C=C\c3nc(oc3)[C@@H](C)CCNC(=O)[C@@H](O)[C@H]([C@H](COC)N(C)C)O)O2)O)O[C@@H]([C@H](C[C@@H]([C@@H]([C@@H]([C@@H](\C=C(\C(=C\C=C\C(=C\C#N)C)C)C)C)O)C)O)OC)[C@@H]1OP(O)(O)=O)(C)C