Cinachyrolide A

シナキロリドA

Decided structure
Molecular formula： C₆₁H₉₃ClO₂₀
Molecular formula furigana： C61-H93-CL-O20
Molecular weight： 1181.850

InChI： InChI=1S/C61H93ClO20/c1-32(18-40(64)17-16-34(3)62)19-51-54(70)55-38(7)56(76-51)57(71)61(73)30-49(67)36(5)50(82-61)15-13-11-12-14-42-21-41(65)26-59(78-42)28-45(74-10)22-43(79-59)24-48(66)37(6)53(69)35(4)33(2)20-47-27-58(9,72)31-60(81-47)29-46(75-39(8)63)23-44(80-60)25-52(68)77-55/h12,14,16-17,35-38,40-47,49-51,53-57,64-65,67,69-73H,1-3,11,13,15,18-31H2,4-10H3/b14-12?,17-16+/t35-,36-,37-,38-,40-,41+,42+,43+,44-,45+,46+,47+,49+,50-,51-,53?,54-,55-,56-,57?,58+,59-,60-,61-/m1/s1

InChI key： KRUKGDRIKMPUNX-SFPJWEIXSA-N

SMILES： CO[C@H]1C[C@H]2CC(=O)[C@@H](C)[C@@H](O)[C@H](C)C(=C)C[C@H]3C[C@](C)(O)C[C@@]4(C[C@H](C[C@H](CC(=O)O[C@@H]5[C@@H](C)[C@@H](O[C@H](CC(=C)C[C@H](O)/C=C/C(=C)Cl)[C@H]5O)[C@H](O)[C@@]5(O)C[C@H](O)[C@@H](C)[C@@H](CCC/C=C/[C@H]6C[C@H](O)C[C@](C1)(O2)O6)O5)O4)OC(=O)C)O3

Systematic name (3)：

(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,19R,23Z,25R,27S,29S,31S,33S,36S,37S,38R,41S,43S,49S)-3-(アセチルオキシ)-11-[(4S,5E)-2-メチレン-4-ヒドロキシ-7-クロロ-5,7-オクタジエニル]-10,14,15,17,27,37,43-ヘプタヒドロキシ-18,36,38,43,49-ペンタメチル-31-メトキシ-39-メチレン-8,12,45,46,47,48,50-ヘプタオキサヘプタシクロ[39.3.1.1^1,5.1^9,13.1^15,19.1^25,29.1^29,33]ペンタコンタン-23-エン-7,35-ジオン
(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,19R,25R,27S,29S,31S,33S,36S,37S,38R,41S,43S,49S)-11-[(4S,5E)-7-クロロ-4-ヒドロキシ-2-メチリデンオクタ-5,7-ジエン-1-イル]-10,14,15,17,27,37,43-ヘプタヒドロキシ-31-メトキシ-18,36,38,43,49-ペンタメチル-39-メチリデン-7,35-ジオキソ-8,12,45,46,47,48,50-ヘプタオキサヘプタシクロ[39.3.1.1^1,5.1^9,13.1^15,19.1^25,29.1^29,33]ペンタコンタ-23-エン-3-イルアセタート
(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,19R,25R,27S,29S,31S,33S,36S,37S,38R,41S,43S,49S)-11-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dien-1-yl]-10,14,15,17,27,37,43-heptahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.1^1,5.1^9,13.1^15,19.1^25,29.1^29,33]pentacont-23-en-3-yl acetate

Other name (3)：

(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,19R,23Z,25R,27S,29S,31S,33S,36S,37S,38R,41S,43S,49S)-3-(Acetyloxy)-11-[(4S,5E)-2-methylene-4-hydroxy-7-chloro-5,7-octadienyl]-10,14,15,17,27,37,43-heptahydroxy-18,36,38,43,49-pentamethyl-31-methoxy-39-methylene-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.1^1,5.1^9,13.1^15,19.1^25,29.1^29,33]pentacontane-23-ene-7,35-dione
シナキロリドA
Cinachyrolide A

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