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Substance Name: Halichondrin C
RN: 101383-38-4
UNII: 9482880YOP
InChIKey: YRFGXHUJNOHXQO-BEMDRSKZSA-N

Note

  • Polyether macrolide from the marine sponge Halichondria okadai.

Molecular Formula

  • C60-H86-O20

Molecular Weight

  • 1127.3194
 
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Names and Synonyms

Name of Substance

  • Halichondrin C

Synonyms

  • (-)-Halichondrin C
  • Halichondrin A, 13-deoxy-
  • Halichondrin C
  • Halichondrin C [MI]
  • UNII-9482880YOP

Registry Numbers

CAS Registry Number

  • 101383-38-4

FDA UNII

  • 9482880YOP

System Generated Number

  • 0101383384

Structure Descriptors

InChI

1S/C60H86O20/c1-26-13-33-7-9-37-27(2)14-35(66-37)11-12-57-25-60(65)56(80-57)55-54(79-60)53(78-57)52-38(70-55)10-8-34(68-52)16-47(64)73-51-31(6)50-43(69-42(51)17-39(67-33)30(26)5)19-41-45(72-50)22-59(74-41)23-46-49(77-59)29(4)21-58(76-46)20-28(3)48-44(75-58)18-40(71-48)36(63)15-32(62)24-61/h26,28-29,31-46,48-56,61-63,65H,2,5,7-25H2,1,3-4,6H3/t26-,28+,29+,31+,32-,33+,34-,35+,36+,37+,38+,39-,40+,41-,42+,43+,44+,45-,46+,48+,49+,50+,51-,52+,53+,54+,55-,56-,57-,58-,59+,60-/m1/s1

InChIKey

YRFGXHUJNOHXQO-BEMDRSKZSA-N

Smiles

C[C@@H]1C[C@@H]2CC[C@H]3C(=C)C[C@@H](O3)CC[C@]45C[C@@]6([C@H](O4)[C@H]7[C@@H](O6)[C@@H](O5)[C@@H]8[C@@H](O7)CC[C@@H](O8)CC(=O)O[C@@H]9[C@H]([C@H]3[C@H](C[C@@H]4[C@H](O3)C[C@@]3(O4)C[C@H]4[C@@H](O3)[C@H](C[C@]3(O4)C[C@@H]([C@H]4[C@@H](O3)C[C@H](O4)[C@H](C[C@H](CO)O)O)C)C)O[C@H]9C[C@H](C1=C)O2)C)O