Chem
J-GLOBAL ID：200907065454823243   Nikkaji number：J816.197F

Akaterpin

アカテルピン
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： C36H52Na2O6S2
Molecular formula furigana： C36-H52-NA2-O6-S2
Molecular weight： 690.910
InChI： InChI=1S/C36H54O6S2.2Na/c1-24-13-15-29-30(11-9-18-33(29,4)5)34(24,6)20-21-36-19-17-25(2)35(7,32(36)12-8-10-26(36)3)23-27-22-28(43(37,38)39)14-16-31(27)44(40,41)42;;/h14-16,22,24-25,30,32H,3,8-13,17-21,23H2,1-2,4-7H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/t24-,25+,30+,32-,34+,35+,36-;;/m0../s1
InChI key： UPVUJJGLGCZCEP-SJZQXVCGSA-L
SMILES： C[C@@H]1CC[C@@]2(CC[C@]3(C)[C@@H](C)CC=C4[C@H]3CCCC4(C)C)[C@@H](CCCC2=C)[C@]1(C)Cc1cc(ccc1S(=O)(=O)O[Na])S(=O)(=O)O[Na]
Systematic name  (3)：
  • 2-[[[(8aα)-1,2α-ジメチル-5-メチレン-4aβ-[2-[(1,2β,5,5-テトラメチル-1,2,3,5,6,7,8,8aα-オクタヒドロナフタレン)-1α-イル]エチル]デカヒドロナフタレン]-1α-イル]メチル]ベンゼン-1,4-ジスルホン酸ジナトリウム
  • 1,4-二ナトリウム 2-{[(1R,2R,4aR,8aS)-4a-{2-[(1R,2S,8aS)-1,2,5,5-テトラメチル-1,2,3,5,6,7,8,8a-オクタヒドロナフタレン-1-イル]エチル}-1,2-ジメチル-5-メチリデン-デカヒドロナフタレン-1-イル]メチル}ベンゼン-1,4-ジスルホナート
  • 1,4-disodium 2-{[(1R,2R,4aR,8aS)-4a-{2-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-1,2-dimethyl-5-methylidene-decahydronaphthalen-1-yl]methyl}benzene-1,4-disulfonate
Other name (3)：
  • アカテルピン
  • Akaterpin
  • 2-[[[(8aα)-1,2α-Dimethyl-5-methylene-4aβ-[2-[(1,2β,5,5-tetramethyl-1,2,3,5,6,7,8,8aα-octahydronaphthalene)-1α-yl]ethyl]decahydronaphthalene]-1α-yl]methyl]benzene-1,4-disulfonic acid disodium salt
CAS registry number： 188576-24-1
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