Chem
J-GLOBAL ID：200907094620150040   Nikkaji number：J451.233B

Pectenotoxin 2

ペクテノトキシン2
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： C47H70O14
Molecular formula furigana： C47-H70-O14
Molecular weight： 859.063
InChI： InChI=1S/C47H70O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27-29,31-40,49-50,52H,8-9,12-20,22-25H2,1-7H3/b11-10-,26-21-/t27-,28+,29+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40-,42+,43-,44+,45-,46-,47+/m1/s1
InChI key： PTKFEDGHUVZLPL-IHAZLXOQSA-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(C)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)：
  • 43-デオキシペクテノトキシン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-5,7,9,19,29,35-ヘキサメチル-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-5,7,9,19,29,35-hexamethyl-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 (4)：
  • ペクテノトキシン2
  • Pectenotoxin 2
  • 43-Deoxypectenotoxin 1
  • NSC-668555
CAS registry number： 97564-91-5
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