Halichondrin B

CAS Registry Number®

103614-76-2

CAS Name

Halichondrin B

Molecular Formula

C60H86O19

Molecular Mass

1111.31

Cite this Page

Halichondrin B.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=103614-76-2 (retrieved 2024-11-29) (CAS RN: 103614-76-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    164-166 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C60H86O19/c1-26-13-33-7-9-37-27(2)14-35(65-37)11-12-58-23-46-54(78-58)55-56(72-46)57(79-58)53-38(69-55)10-8-34(67-53)16-48(64)73-52-31(6)51-43(68-42(52)17-39(66-33)30(26)5)19-41-45(71-51)22-60(74-41)24-47-50(77-60)29(4)21-59(76-47)20-28(3)49-44(75-59)18-40(70-49)36(63)15-32(62)25-61/h26,28-29,31-47,49-57,61-63H,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-,47+,49+,50+,51+,52-,53+,54+,55+,56-,57+,58+,59-,60+/m1/s1

InChIKey

InChIKey=FXNFULJVOQMBCW-VZBLNRDYSA-N

SMILES

C[C@@H]1[C@@]2(O[C@@]3(C[C@@]2(O[C@]4(C1)O[C@@]5([C@]([C@@H](C)C4)(O[C@]([C@H](C[C@H](CO)O)O)(C5)[H])[H])[H])[H])O[C@]6([C@@](C3)(O[C@@]7([C@](C6)(O[C@@]8([C@@]([C@H]7C)(OC(=O)C[C@@]9(O[C@@]%10([C@]%11([C@]%12([C@@](O[C@]%10(CC9)[H])([C@@]%13([C@](O%12)(C[C@](O%11)(O%13)CC[C@@]%14(O[C@@](CC[C@@]%15(O[C@](C8)(C(=C)[C@H](C)C%15)[H])[H])(C(=C)C%14)[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H]

Canonical SMILES

O=C1OC2C(OC3CC4OC5(OC6C(OC7(OC8CC(OC8C(C)C7)C(O)CC(O)CO)CC6C)C5)CC4OC3C2C)CC9OC(CCC%10OC(CC%10=C)CCC%11%12OC%13C(OC%14C%13OC%15CCC(OC%15C%14O%11)C1)C%12)CC(C9=C)C

Other Names for this Substance

  • Dispiro[5H-furo[3,2-b]pyran-5,5′-[5H]furo[3,2-b]pyran-2′(3′H),23′′(6′′H)-[1,5:8,11:14,18]triepoxy[30,32]ethano[2,5]methano[2H,5H,28H]furo[2′,3′:5,6]pyrano[4,3-b]furo[2′′,3′′:5′,6′]pyrano[2′,3′:5,6]pyrano[3,2-i][1,4,8]trioxacyclopentacosin]-28′′-one, tetracontahydro-7,7′,16′′,26′′-tetramethyl-10′′,17′′-bis(methylene)-2-[(1S,3R)-1,3,4-trihydroxybutyl]-, (1′′S,2S,2′S,2′′R,3aS,3′aS,3′′aR,3′′bS,5R,5′′S,7S,7′S,7aS,7′aS,8′′S,11′′S,14′′S,16′′R,18′′R,19′′aS,20′′aS,21′′aR,24′′aR,25′′aS,26′′S,26′′aR,30′′R,31′′aS,32′′S,33′′aR)-
  • Halichondrin A, 12,13-dideoxy-
  • Dispiro[5H-furo[3,2-b]pyran-5,5′-[5H]furo[3,2-b]pyran-2′(3′H),23′′(6′′H)-[1,5:8,11:14,18]triepoxy[30,32]ethano[2,5]methano[2H,5H,28H]furo[2′,3′:5,6]pyrano[4,3-b]furo[2′′,3′′:5′,6′]pyrano[2′,3′:5,6]pyrano[3,2-i][1,4,8]trioxacyclopentacosin], halichondrin A deriv.
  • Halichondrin B
  • Dispiro[5H-furo[3,2-b]pyran-5,5′-[5H]furo[3,2-b]pyran-2′(3′H),23′′(6′′H)-[1,5:8,11:14,18]triepoxy[30,32]ethano[2,5]methano[2H,5H,28H]furo[2′,3′:5,6]pyrano[4,3-b]furo[2′′,3′′:5′,6′]pyrano[2′,3′:5,6]pyrano[3,2-i][1,4,8]trioxacyclopentacosin]-28′′-one, tetracontahydro-7,7′,16′′,26′′-tetramethyl-10′′,17′′-bis(methylene)-2-(1,3,4-trihydroxybutyl)-, [1′′S-[1′′R*,2′′S*,3′′aS*,3′′bR*,5′′R*,8′′R*,11′′R*,14′′R*,16′′S*,18′′S*,19′′aR*,20′′aR*,21′′aS*,23′′S*[3′aR*,5′S*[2R*(1R*,3S*),3aR*,7R*,7aR*],7′R*,7′aR*],24′′aS*,25′′aR*,26′′R*,26′′aS*,30′′S*,31′′aR*,32′′R*,33′′aS*]]-

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