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Substance Name: Holotoxin A
RN: 55762-47-5
InChIKey: BIHNZKYXOTXXSP-GCBHNEMQSA-N

Molecular Weight

  • 1423.5424
 
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Names and Synonyms

  • Holotoxin A

Registry Numbers

CAS Registry Number

  • 55762-47-5

System Generated Number

  • 0055762475

Structure Descriptors

InChI

1S/C67H106O32/c1-26(2)12-11-17-66(8)55-30(72)20-65(7)29-13-14-36-63(4,5)37(16-18-64(36,6)28(29)15-19-67(55,65)62(84)99-66)94-61-54(42(77)35(25-87-61)93-57-47(82)52(40(75)33(23-70)89-57)96-58-45(80)50(85-9)38(73)31(21-68)90-58)98-56-44(79)43(78)49(27(3)88-56)95-60-48(83)53(41(76)34(24-71)92-60)97-59-46(81)51(86-10)39(74)32(22-69)91-59/h15,27,29,31-61,68-71,73-83H,1,11-14,16-25H2,2-10H3/t27-,29?,31-,32-,33-,34-,35-,36?,37?,38-,39-,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52+,53+,54-,55-,56+,57+,58+,59+,60+,61+,64-,65+,66+,67?/m1/s1

InChIKey

BIHNZKYXOTXXSP-GCBHNEMQSA-N

Smiles

CO[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3CO[C@@H](O[C@@H]4CC[C@@]5(C)[C@@H](CC[C@@H]6C5=CC[C@@]57[C@H](C(=O)C[C@@]65C)[C@](C)(CCCC(C)=C)OC7=O)C4(C)C)[C@@H](O[C@@H]4O[C@H](C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@@H](OC)[C@H]6O)[C@H]5O)[C@@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O