Chem
J-GLOBAL ID：201807003498710912   Nikkaji number：J3.708.241D

Homohalichondrin B

ホモハリコンドリンB
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C61H86O19
Molecular formula furigana： C61-H86-O19
Molecular weight： 1123.340
InChI： InChI=1S/C61H86O19/c1-26-13-32-7-9-36-27(2)14-34(65-36)11-12-59-23-47-55(79-59)56-57(73-47)58(80-59)54-37(70-56)10-8-33(67-54)15-49(64)74-53-31(6)52-44(69-43(53)16-38(66-32)30(26)5)19-42-46(72-52)22-61(75-42)24-48-51(78-61)29(4)21-60(77-48)20-28(3)50-45(76-60)18-40-41(71-50)17-39(68-40)35(63)25-62/h26,28-29,31-48,50-58,62-63H,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+,48+,50+,51+,52+,53-,54+,55+,56+,57-,58+,59+,60-,61+/m1/s1
InChI key： LMZKVILFCFSDGK-RRFPDFGOSA-N
SMILES： C[C@H]1C[C@@]2(C[C@H](C)[C@@H]3O[C@@H]4C[C@H](O[C@@H]4C[C@@H]3O2)[C@@H](O)CO)O[C@H]2C[C@]3(C[C@H]4O[C@H]5[C@H](C)[C@H]6OC(=O)C[C@H]7CC[C@@H]8O[C@H]9[C@H]%10O[C@@]%11(C[C@@H]%10O[C@H]9[C@@H](O%11)[C@H]8O7)CC[C@H]7CC(=C)[C@H](CC[C@H]8C[C@@H](C)C(=C)[C@@H](C[C@@H]6O[C@H]5C[C@H]4O3)O8)O7)O[C@@H]12
Systematic name  (3)：
  • (50R,51R,53S,54S)-47-O,50-セコ-47-O,51-シクロ-50,53-オキシ-54-(ヒドロキシメチル)-12,13,51,53-テトラデスヒドロキシハリコンドリンA
  • (1S,1''S,2'S,3R,3''S,3'aS,5S,6''S,7R,7'S,7'aS,9S,9''S,11R,12''S,13S,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''S,43''R,44''S)-5-[(1S)-1,2-ジヒドロキシエチル]-7',13,14'',29''-テトラメチル-8'',15''-ジメチリデン-テトラヒドロ-3'H-ジスピロ[2,6,10-トリオキサトリシクロ[7.4.0.03,7]トリデカン-11,5'-フロ[3,2-b]ピラン-2',24''-[2,19,23,27,31,38,42,45,47,48,49]ウンデカオキスウンデカシクロ[32.9.2.13,40.13,41.16,9.112,16.018,30.020,28.022,26.037,44.039,43]ノナテトラコンタン]-32''-オン
  • (1S,1''S,2'S,3R,3''S,3'aS,5S,6''S,7R,7'S,7'aS,9S,9''S,11R,12''S,13S,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''S,43''R,44''S)-5-[(1S)-1,2-dihydroxyethyl]-7',13,14'',29''-tetramethyl-8'',15''-dimethylidene-tetrahydro-3'H-dispiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,5'-furo[3,2-b]pyran-2',24''-[2,19,23,27,31,38,42,45,47,48,49]undecaoxundecacyclo[32.9.2.13,40.13,41.16,9.112,16.018,30.020,28.022,26.037,44.039,43]nonatetracontan]-32''-one
Other name (3)：
  • (50R,51R,53S,54S)-47-O,50-Seco-47-O,51-cyclo-50,53-oxy-54-(hydroxymethyl)-12,13,51,53-tetradeshydroxyhalichondrin A
  • ホモハリコンドリンB
  • Homohalichondrin B
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