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Substance Name: Brevetoxin B, 43-chloro-41-deformyl-41,43-dihydro-41-oxo-
RN: 82983-92-4
InChIKey: LLWZTLRNRYPFBO-HJWRWDBZSA-N

Molecular Formula

  • C49-H69-Cl-O14

Molecular Weight

  • 917.523
 
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Names and Synonyms

  • Brevetoxin B, 43-chloro-41-deformyl-41,43-dihydro-41-oxo-

Registry Numbers

CAS Registry Number

  • 82983-92-4

System Generated Number

  • 0082983924

Structure Descriptors

InChI

1S/C49H69ClO14/c1-24-13-30-35(21-47(5)37(57-30)19-34-44(63-47)25(2)14-42(53)59-34)56-29-10-12-46(4)38(60-43(24)29)20-39-48(6,64-46)22-41-45(3,62-39)11-8-9-28-31(58-41)17-33-32(55-28)18-40-49(7,61-33)36(52)16-27(54-40)15-26(51)23-50/h8-9,14,24,27-41,43-44,52H,10-13,15-23H2,1-7H3/b9-8-

InChIKey

LLWZTLRNRYPFBO-HJWRWDBZSA-N

Smiles

O1[C@@H]2[C@@H]([C@@H](C[C@@H]3[C@@H]1C[C@@]1([C@@H](O3)C[C@@H]3[C@@H](O1)C(=CC(O3)=O)C)C)C)O[C@@H]1[C@@](O[C@@]3(C[C@@H]4O[C@@H]5C[C@@H]6O[C@@]7(C)[C@@H](C[C@@H]6O[C@@H]5C=CC[C@@]4(C)O[C@@H]3C1)O[C@@H](C[C@@H]7O)CC(CCl)=O)C)(CC2)C