iso-Homohalichondrin B

More details:

• Systematic name

  (1''S,2R,2'S,3''S,3a'S,4S,4aS,6R,6''S,7R,7'S,7a'S,8aS,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-Hydroxy-6-(4-hydroxy-2-oxobutyl)-4,7 ',14'',29''-tetramethyl-8'',15''-bis(methylene)decahydro-3H,3'H,32''H-dispiro[pyrano[3,2-b]pyran-2,5'-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

• 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]([C@H](O4)CC(=O)CCO)O)C)C)O[C@H]9C[C@H](C1=C)O2)C

• Std. InChi

  InChI=1S/C61H86O19/c1-27-15-34-7-9-38-28(2)16-36(66-38)11-13-59-25-47-55(79-59)56-57(73-47)58(80-59)54-39(70-56)10-8-35(68-54)18-49(65)74-53-32(6)52-44(69-43(53)20-40(67-34)31(27)5)21-42-46(72-52)24-61(75-42)26-48-51(78-61)30(4)23-60(77-48)22-29(3)50-45(76-60)19-37(64)41(71-50)17-33(63)12-14-62/h27,29-30,32,34-48,50-58,62,64H,2,5,7-26H2,1,3-4,6H3/t27-,29+,30+,32+,34+,35-,36+,37-,38+,39+,40-,41-,42-,43+,44+,45+,46-,47-,48+,50+,51+,52+,53-,54+,55+,56+,57-,58+,59+,60-,61+/m1/s1

• Std. InChIKey

  WVWWZNXKZNACRW-MRQXMKSQSA-N

• Cite this record

  CSID:10256209, http://www.chemspider.com/Chemical-Structure.10256209.html (accessed 09:31, Jul 4, 2024)