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Substance Name: Calyculin C
RN: 107537-45-1
InChIKey: MDHVPFKPZGGNLB-KWKPKXEISA-N

Note

  • From the marine sponge Discodermia calyx.

Molecular Formula

  • C51-H83-N4-O15-P

Molecular Weight

  • 1023.2
 
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Names and Synonyms

Results Name

  • Calyculin C

Synonym

  • Calyculin C

Registry Numbers

CAS Registry Number

  • 107537-45-1

System Generated Number

  • 0107537451

Structure Descriptors

InChI

InChI=1S/C51H83N4O15P/c1-29(21-22-52)17-15-18-30(2)31(3)23-32(4)43(58)36(8)39(56)25-42(66-14)46-47(70-71(62,63)64)50(9,10)51(69-46)26-40(57)35(7)41(68-51)20-16-19-37-27-67-49(54-37)33(5)24-34(6)53-48(61)45(60)44(59)38(28-65-13)55(11)12/h15-19,21,23,27,32-36,38-47,56-60H,20,24-26,28H2,1-14H3,(H,53,61)(H2,62,63,64)/b17-15+,19-16+,29-21-,30-18+,31-23+/t32-,33+,34-,35+,36+,38+,39+,40-,41+,42+,43-,44+,45+,46-,47+,51-/m1/s1

InChIKey

MDHVPFKPZGGNLB-KWKPKXEISA-N

Smiles

COC[C@@H]([C@H](O)[C@H](O)C(=O)N[C@H](C)C[C@H](C)c1occ(\C=C\C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C(=C\C=C\C(=C/C#N)\C)\C)OC)[C@H](OP(=O)(O)O)C3(C)C)n1)N(C)C