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Substance Name: Halichondrin A
RN: 102721-98-2
UNII: OED40I5L0R
InChIKey: GIEQUQHFFCIXFP-GVEGDGMYSA-N

Molecular Formula

  • C60-H86-O21

Molecular Weight

  • 1143.3184
 
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Names and Synonyms

Name of Substance

  • Halichondrin A

Synonyms

  • Halichondrin A
  • Halichondrin A [MI]
  • UNII-OED40I5L0R

Registry Numbers

CAS Registry Number

  • 102721-98-2

FDA UNII

  • OED40I5L0R

System Generated Number

  • 0102721982

Structure Descriptors

InChI

1S/C60H86O21/c1-25-13-32-7-9-36-26(2)14-34(67-36)11-12-59-56(65)60(66)55(81-59)54-53(80-60)52(79-59)51-37(71-54)10-8-33(69-51)16-46(64)74-50-30(6)49-42(70-41(50)17-38(68-32)29(25)5)19-40-44(73-49)22-58(75-40)23-45-48(78-58)28(4)21-57(77-45)20-27(3)47-43(76-57)18-39(72-47)35(63)15-31(62)24-61/h25,27-28,30-45,47-56,61-63,65-66H,2,5,7-24H2,1,3-4,6H3/t25-,27+,28+,30+,31-,32+,33-,34+,35+,36+,37+,38-,39+,40-,41+,42+,43+,44-,45+,47+,48+,49+,50-,51+,52+,53+,54-,55-,56+,57-,58+,59-,60+/m1/s1

InChIKey

GIEQUQHFFCIXFP-GVEGDGMYSA-N

Smiles

C[C@@H]1C[C@@H]2CC[C@H]3C(=C)C[C@@H](O3)CC[C@]45[C@@H]([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)O