Halichondrin C

ハリコンドリンC

Decided structure
Molecular formula： C₆₀H₈₆O₂₀
Molecular formula furigana： C60-H86-O20
Molecular weight： 1127.328

InChI： InChI=1S/C60H86O20/c1-26-13-33-7-9-37-27(2)14-35(66-37)11-12-57-25-60(65)56(80-57)55-54(79-60)53(78-57)52-38(70-55)10-8-34(68-52)16-47(64)73-51-31(6)50-43(69-42(51)17-39(67-33)30(26)5)19-41-45(72-50)22-59(74-41)23-46-49(77-59)29(4)21-58(76-46)20-28(3)48-44(75-58)18-40(71-48)36(63)15-32(62)24-61/h26,28-29,31-46,48-56,61-63,65H,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+,48+,49+,50+,51-,52+,53+,54+,55-,56-,57-,58-,59+,60+/m1/s1

InChI key： YRFGXHUJNOHXQO-UMDVXOLESA-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[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)：

13-デスヒドロキシハリコンドリン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)-41''-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)-41''-hydroxy-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 (3)：

13-Deshydroxyhalichondrin A
ハリコンドリンC
Halichondrin C

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