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Substance Name: Pectenotoxin 3
RN: 97560-25-3
InChIKey: BFHAYPLBUQVNNJ-GIUXHGRCSA-N

Molecular Formula

  • C47-H68-O15

Molecular Weight

  • 873.039
 
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Names and Synonyms

Results Name

  • Pectenotoxin 3

Synonym

  • Pectenotoxin 3

Systematic Name

  • Pectenotoxin 1, 43-deoxy-43-oxo-

Registry Numbers

CAS Registry Number

  • 97560-25-3

System Generated Number

  • 0097560253

Structure Descriptors

InChI

1S/C47H68O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,25,27-29,31-40,50-51,53H,7-8,11-19,21-24H2,1-6H3/b10-9+,26-20+/t27-,28+,29+,31-,32+,33-,34?,35+,36+,37-,38-,39+,40-,42+,43+,44+,45?,46?,47+/m0/s1

InChIKey

BFHAYPLBUQVNNJ-GIUXHGRCSA-N

Smiles

O1[C@@H]2C=CC(C)=C[C@@H](C[C@@]3(CC[C@@H](O3)[C@@]34O[C@H](C[C@@](CC3)(C=O)O4)[C@@H]3C(=O)C[C@](C)(O3)[C@@H](O)[C@@H]3CC[C@@]4(CCC[C@H](O4)[C@@H](C)C(=O)O[C@@H]2C[C@H]1[C@@]1(OCC[C@H]([C@H]1O)C)O)O3)C)C