Norhalichondrin B

ノルハリコンドリンB

Decided structure
Molecular formula： C₅₉H₈₂O₁₉
Molecular formula furigana： C59-H82-O19
Molecular weight： 1095.286

InChI： InChI=1S/C59H82O19/c1-25-13-31-7-9-35-26(2)14-33(64-35)11-12-57-23-44-53(77-57)54-55(71-44)56(78-57)52-36(68-54)10-8-32(66-52)15-47(63)72-51-30(6)50-41(67-40(51)17-37(65-31)29(25)5)18-39-43(70-50)22-59(73-39)24-45-49(76-59)28(4)21-58(75-45)20-27(3)48-42(74-58)16-34(60)38(69-48)19-46(61)62/h25,27-28,30-45,48-56,60H,2,5,7-24H2,1,3-4,6H3,(H,61,62)/t25-,27+,28+,30+,31+,32-,33+,34-,35+,36+,37-,38-,39-,40+,41?,42+,43-,44-,45?,48+,49?,50+,51-,52+,53+,54+,55-,56+,57+,58-,59+/m1/s1

InChI key： VFSHZIHZUDECMJ-WVVDMUGJSA-N

SMILES： C[C@H]1C[C@@]2(C[C@H](C)[C@@H]3O[C@H](CC(=O)O)[C@H](O)C[C@@H]3O2)OC2C[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]6OC5C[C@H]4O3)O8)O7)OC12

Systematic name (3)：

12,13-ジデオキシノルハリコンドリンA
2-[(1''S,2R,2'S,3''S,4S,4aS,6R,6''S,7R,7'S,8aS,9''S,12''S,14''R,16''R,18''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-ヒドロキシ-4,7',14'',29''-テトラメチル-8'',15''-ジメチリデン-32''-オキソ-デカヒドロ-3H,3'H-ジスピロ[ピラノ[3,2-b]ピラン-2,5'-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[32.9.2.1^3,40.1^3,41.1^6,9.1^12,16.0^18,30.0^20,28.0^22,26.0^37,44.0^39,43]ノナテトラコンタン]-6-イル]酢酸
2-[(1''S,2R,2'S,3''S,4S,4aS,6R,6''S,7R,7'S,8aS,9''S,12''S,14''R,16''R,18''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-4,7',14'',29''-tetramethyl-8'',15''-dimethylidene-32''-oxo-decahydro-3H,3'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]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]-6-yl]acetic acid

Other name (3)：

12,13-Dideoxynorhalichondrin A
ノルハリコンドリンB
Norhalichondrin B

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