Halichondrin A

ハリコンドリンA

Decided structure
Molecular formula： C₆₀H₈₆O₂₁
Molecular formula furigana： C60-H86-O21
Molecular weight： 1143.327

InChI： InChI=1S/C60H86O21/c1-25-13-32-7-9-36-26(2)14-34(67-36)11-12-59-56(65)60(66)55(81-59)54-53(80-60)52(79-59)51-37(71-54)10-8-33(69-51)16-46(64)74-50-30(6)49-42(70-41(50)17-38(68-32)29(25)5)19-40-44(73-49)22-58(75-40)23-45-48(78-58)28(4)21-57(77-45)20-27(3)47-43(76-57)18-39(72-47)35(63)15-31(62)24-61/h25,27-28,30-45,47-56,61-63,65-66H,2,5,7-24H2,1,3-4,6H3/t25-,27+,28+,30+,31-,32+,33-,34+,35+,36+,37+,38-,39+,40-,41+,42+,43+,44-,45+,47+,48+,49+,50-,51+,52+,53+,54-,55-,56+,57-,58+,59-,60-/m1/s1

InChI key： GIEQUQHFFCIXFP-WCDNTRCGSA-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(O)[C@@H](O)[C@@](CC[C@H]%13CC(=C)[C@H](CC[C@H]%14C[C@@H](C)C(=C)[C@@H](C[C@@H]7O[C@H]6C[C@H]5O4)O%14)O%13)(O[C@H]%10%12)O[C@H]%11[C@H]9O8)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)：

ハリコンドリンA
(1''S,2S,2'S,3''R,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''R,41''S,43''R,44''S,46''R)-41'',46''-ジヒドロキシ-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[32.9.2.1^3,40.1^3,41.1^6,9.1^12,16.0^18,30.0^20,28.0^22,26.0^37,44.0^39,43]ノナテトラコンタン]-32''-オン
(1''S,2S,2'S,3''R,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''R,41''S,43''R,44''S,46''R)-41'',46''-dihydroxy-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[32.9.2.1^3,40.1^3,41.1^6,9.1^12,16.0^18,30.0^20,28.0^22,26.0^37,44.0^39,43]nonatetracontan]-32''-one

Other name (1)：

Halichondrin A

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