Chem
J-GLOBAL ID：200907062650714810   Nikkaji number：J1.053.507G

Halichondrin B

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： C60H86O19
Molecular formula furigana： C60-H86-O19
Molecular weight： 1111.329
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
InChI key： FXNFULJVOQMBCW-JWNPXFETSA-N
SMILES： C[C@H]1C[C@@]2(C[C@H](C)[C@@H]3O[C@@]4(C[C@H]5O[C@H]6[C@H](C)[C@H]7OC(=O)C[C@H]8CC[C@@H]9O[C@H]%10[C@H]%11O[C@@]%12(C[C@@H]%11O[C@H]%10[C@@H](O%12)[C@H]9O8)CC[C@H]8CC(=C)[C@H](CC[C@H]9C[C@@H](C)C(=C)[C@@H](C[C@@H]7O[C@H]6C[C@H]5O4)O9)O8)C[C@@H]3O2)O[C@H]2C[C@H](O[C@@H]12)[C@@H](O)C[C@@H](O)CO
Systematic name  (3)：
  • 12,13-ジデス(ヒドロキシ)ハリコンドリンA
  • (1''S,2S,2'S,3''S,3aS,3'aS,5R,6''S,7S,7'S,7aS,7'aS,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''S,43''R,44''S)-7,7',14'',29''-テトラメチル-8'',15''-ジメチリデン-2-[(1S,3R)-1,3,4-トリヒドロキシブチル]-デカヒドロ-3'H-ジスピロ[ビス(フロ[3,2-b]ピラン)-5,5':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
  • (1''S,2S,2'S,3''S,3aS,3'aS,5R,6''S,7S,7'S,7aS,7'aS,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''S,43''R,44''S)-7,7',14'',29''-tetramethyl-8'',15''-dimethylidene-2-[(1S,3R)-1,3,4-trihydroxybutyl]-decahydro-3'H-dispiro[bis(furo[3,2-b]pyran)-5,5':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)：
  • 12,13-Dides(hydroxy)halichondrin A
  • ハリコンドリンB
  • Halichondrin B
CAS registry number： 103614-76-2
KEGG COMPOUND： C16791
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