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Substance Name: Calyculin A
RN: 101932-71-2
UNII: 7D07U14TK3
InChIKey: FKAWLXNLHHIHLA-YCBIHMBMSA-N

Classification Codes

  • Carcinogens
  • Cardiovascular Agents
  • Enzyme Inhibitors
  • Noxae
  • Vasoconstrictor Agents

Molecular Formula

  • C50-H81-N4-O15-P

Molecular Weight

  • 1009.1769
 
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Names and Synonyms

Name of Substance

  • Calyculin A

Synonyms

  • Calyculin A
  • CCRIS 3706
  • Hemicalyculin A
  • UNII-7D07U14TK3

Systematic Names

  • Calyculin A
  • L-Ribonamide, N-((3S)-3-(4-((1E)-3-((2R,3R,5R,7S,8S,9R)-2-((1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-7,9,11,13-tetradecatetraenyl)-9-hydroxy-4,4,8-trimethyl-3-(phosphonooxy)-1,6-dioxaspiro(4.5)dec-7-yl)-1-propenyl)-2-oxazolyl)butyl)-4-deoxy-4-(dimethylamino)-5-O-methyl-

Registry Numbers

CAS Registry Number

  • 101932-71-2

FDA UNII

  • 7D07U14TK3

System Generated Number

  • 0101932712

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-YCBIHMBMSA-N

Smiles

C[C@H]1[C@@H](C[C@@]2(C([C@H]([C@H](O2)[C@H](C[C@@H]([C@H](C)[C@@H]([C@H](C)/C=C(\C)/C(=C/C=C/C(=C\C#N)/C)/C)O)O)OC)OP(=O)(O)O)(C)C)O[C@H]1C/C=C/c3coc(n3)[C@@H](C)CCNC(=O)[C@H]([C@H]([C@H](COC)N(C)C)O)O)O