Eribulin

CAS Registry Number®

253128-41-5
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CAS Name

Eribulin

Molecular Formula

C40H59NO11

Molecular Mass

729.90

Cite this Page

Eribulin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=253128-41-5 (retrieved 2024-03-02) (CAS RN: 253128-41-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C40H59NO11/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/h19,23-39,43H,2-3,5-18,41H2,1,4H3/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+/m1/s1

InChIKey

InChIKey=UFNVPOGXISZXJD-JBQZKEIOSA-N

SMILES

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

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)-
  • (2R,3R,3aS,7R,8aS,9S,10aR,11S,12R,13aR,13bS,15S,18S,21S,24S,26R,28R,29aS)-2-[(2S)-3-Amino-2-hydroxypropyl]hexacosahydro-3-methoxy-26-methyl-20,27-bis(methylene)-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
  • B 1939
  • ER 086526
  • E 7389

Deleted or Replaced CAS Registry Numbers

441045-16-5, 2826263-43-6

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