Eribulin mesylate

CAS Registry Number®

441045-17-6
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CAS Name

Eribulin mesylate

Molecular Formula

C40H59NO11.CH4O3S

Cite this Page

Eribulin mesylate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?ref=441045-17-6 (retrieved 2021-09-25) (CAS RN: 441045-17-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C40H59NO11.CH4O3S/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41;1-5(2,3)4/h19,23-39,43H,2-3,5-18,41H2,1,4H3;1H3,(H,2,3,4)/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+;/m1./s1

InChIKey

InChIKey=QAMYWGZHLCQOOJ-WRNBYXCMSA-N

SMILES

S(C)(=O)(=O)O.C=C1C[C@@]2(CC[C@@]34O[C@@]5([C@]6([C@]([C@@](O3)([C@@](C4)(O6)[H])[H])(O[C@@]7([C@@]5(O[C@](CC7)(CC(=O)C[C@]8([C@@](O[C@H](C[C@@H](CN)O)[C@@H]8OC)(C[C@]9(O[C@@](CC[C@@]1(O2)[H])(C[C@@H](C)C9=C)[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H]

Canonical SMILES

O=C1CC2OC3C(OC4C5OC6CC(OC64)(OC35)CCC7OC(C(=C)C7)CCC8OC(C(=C)C(C)C8)CC9OC(CC(O)CN)C(OC)C9C1)CC2.O=S(=O)(O)C

Other Names for this Substance

  • 11,15:18,21:24,28-Triepoxy-7,9-ethano-12,15-methano-9H,15H-furo[3,2-i]furo[2′,3′:5,6]pyrano[4,3-b][1,4]dioxacyclopentacosin-5(4H)-one, 2-[(2S)-3-amino-2-hydroxypropyl]hexacosahydro-3-methoxy-26-methyl-20,27-bis(methylene)-, (2R,3R,3aS,7R,8aS,9S,10aR,11S,12R,13aR,13bS,15S,18S,21S,24S,26R,28R,29aS)-, methanesulfonate (1:1)
  • 11,15:18,21:24,28-Triepoxy-7,9-ethano-12,15-methano-9H,15H-furo[3,2-i]furo[2′,3′:5,6]pyrano[4,3-b][1,4]dioxacyclopentacosin-5(4H)-one, 2-[(2S)-3-amino-2-hydroxypropyl]hexacosahydro-3-methoxy-26-methyl-20,27-bis(methylene)-, (2R,3R,3aS,7R,8aS,9S,10aR,11S,12R,13aR,13bS,15S,18S,21S,24S,26R,28R,29aS)-, methanesulfonate (salt)
  • Eribulin mesylate
  • E 7389 methanesulfonate
  • Halaven