Chem
J-GLOBAL ID：200907026423949561   Nikkaji number：J419.890E

Pectenotoxin 1

ペクテノトキシン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： C47H70O15
Molecular formula furigana： C47-H70-O15
Molecular weight： 875.062
InChI： InChI=1S/C47H70O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,27-29,31-40,48,50-51,53H,7-8,11-19,21-25H2,1-6H3/b10-9-,26-20-/t27-,28+,29+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40-,42+,43+,44-,45-,46-,47+/m1/s1
InChI key： KJWMGLBVDNMNQW-YGSUZHSSSA-N
SMILES： C[C@H]1CCO[C@@](O)([C@H]2C[C@@H]3OC(=O)[C@@H](C)[C@H]4CCC[C@@]5(CC[C@@H](O5)[C@@H](O)[C@]5(C)CC(=O)[C@@H](O5)[C@@H]5C[C@@]6(CO)CC[C@](O6)(O5)[C@@H]5CC[C@@](C)(C[C@H](C)/C=C(/C)\C=C/[C@@H]3O2)O5)O4)[C@H]1O
Systematic name  (3)：
  • ペクテノトキシン1
  • (1R,2S,5S,7S,8Z,10Z,12S,14R,16S,19S,20R,24R,27R,28R,29S,32S,33S,35R)-14-[(2R,3S,4S)-2,3-ジヒドロキシ-4-メチルオキサン-2-イル]-28-ヒドロキシ-35-(ヒドロキシメチル)-5,7,9,19,29-ペンタメチル-13,17,38,39,40,41,42,43-オクタオキサオクタシクロ[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]トリテトラコンタ-8,10-ジエン-18,31-ジオン
  • (1R,2S,5S,7S,8Z,10Z,12S,14R,16S,19S,20R,24R,27R,28R,29S,32S,33S,35R)-14-[(2R,3S,4S)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-18,31-dione
Other name (1)：
  • Pectenotoxin 1
CAS registry number： 97564-90-4
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