Halichondrin B

More details:

• Systematic name

  (1''S,2S,2'S,3''S,3aS,3a'S,5R,6''S,7S,7'S,7aS,7a'S,9''S,12''S,14''R,16''R,18''S,20''S,22''R,26''R,28''S,29''S,30''R,34''R,37''S,39''R,40''S,41''R,43''R,44''S)-7,7',14'',29''-Tetramethyl-8'',15''-bis(m ethylene)-2-[(1S,3R)-1,3,4-trihydroxybutyl]decahydro-3'H,32''H-dispiro[furo[3,2-b]pyran-5,5'-furo[3,2-b]pyran-2',24''-[2,19,23,27,31,38,42,45,47,48,49]undecaoxaundecacyclo[32.9.2.1~3,40~.1~3,41~.1~6,9 ~.1~12,16~.0~18,30~.0~20,28~.0~22,26~.0~37,44~.0~39,43~]nonatetracontan]-32''-one (non-preferred name)

• SMILES

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

• Std. 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

• Std. InChIKey

  FXNFULJVOQMBCW-VZBLNRDYSA-N

• Cite this record

  CSID:10370065, http://www.chemspider.com/Chemical-Structure.10370065.html (accessed 17:28, Apr 16, 2024)