Chem
J-GLOBAL ID：200907021729725924   Nikkaji number：J603.858A

Spongistatin 1

スポンギスタチン1
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： C63H95ClO21
Molecular formula furigana： C63-H95-CL-O21
Molecular weight： 1223.880
InChI： InChI=1S/C63H95ClO21/c1-33(19-42(67)18-17-35(3)64)20-53-55(72)57-39(7)58(79-53)59(73)63(75)31-51(70)37(5)52(85-63)16-14-12-13-15-44-22-43(68)27-61(81-44)29-47(76-11)23-45(82-61)25-50(69)38(6)56(78-41(9)66)36(4)34(2)21-49-28-60(10,74)32-62(84-49)30-48(77-40(8)65)24-46(83-62)26-54(71)80-57/h13,15,17-18,36-39,42-49,51-53,55-59,67-68,70,72-75H,1-3,12,14,16,19-32H2,4-11H3/b15-13?,18-17+/t36-,37-,38-,39-,42-,43+,44+,45+,46-,47+,48+,49+,51+,52-,53-,55-,56?,57-,58-,59?,60+,61-,62-,63-/m1/s1
InChI key： ICXJVZHDZFXYQC-AVRJUGODSA-N
SMILES： CO[C@H]1C[C@H]2CC(=O)[C@@H](C)[C@@H](OC(=O)C)[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)：
  • (2R,3R,4R,8R,10S,12S,14S,16S,19R,20S,21S,24S,26S,28S,30S,32R,33Z,38R,39R,40S,42R,43S,44R,45S)-10,20-ジアセトキシ-3,14,30,40,42,43-ヘキサヒドロキシ-2-[(4S,5E)-7-クロロ-4-ヒドロキシ-2-メチレン-5,7-オクタジエニル]-26-メトキシ-14,19,21,39,45-ペンタメチル-18-メチレン-8,12:12,16:24,28:28,32:38,42-ペンタエポキシ-4,44-メタノ-1,5-ジオキサシクロテトラテトラコンタ-33-エン-6,22-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)-3-(アセチルオキシ)-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]-10,14,15,17,27,43-ヘキサヒドロキシ-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[39.3.1.11,5.19,13.115,19.125,29.129,33]ペンタコンタ-23-エン-37-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)-3-(acetyloxy)-11-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dien-1-yl]-10,14,15,17,27,43-hexahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-37-yl acetate
Other name (7)：
  • アルトヒルチンA
  • Altohyrtin A
  • (2R,3R,4R,8R,10S,12S,14S,16S,19R,20S,21S,24S,26S,28S,30S,32R,33Z,38R,39R,40S,42R,43S,44R,45S)-10,20-Diacetoxy-3,14,30,40,42,43-hexahydroxy-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylene-5,7-octadienyl]-26-methoxy-14,19,21,39,45-pentamethyl-18-methylene-8,12:12,16:24,28:28,32:38,42-pentaepoxy-4,44-methano-1,5-dioxacyclotetratetraconta-33-ene-6,22-dione
  • スポンギスタチン1
  • Spongistatin 1
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CAS registry number： 149715-96-8
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