Chem
J-GLOBAL ID：200907098148787069   Nikkaji number：J1.864.520C

Excoecarin R1

エクスケカリンR1
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： C40H64O11
Molecular formula furigana： C40-H64-O11
Molecular weight： 720.941
InChI： InChI=1S/C40H64O11/c1-12-35(6)17-13-26-37(8,22-30(44)45)25(15-18-38(26,9)50-35)34(4,5)32(48)49-23-28(41)40(11)20-16-27-36(7,21-29(42)43)24(33(2,3)31(46)47)14-19-39(27,10)51-40/h12,24-28,41H,1,13-23H2,2-11H3,(H,42,43)(H,44,45)(H,46,47)/t24-,25-,26+,27+,28-,35+,36-,37-,38+,39+,40-/m1/s1
InChI key： KMXLRHXOEPGTOP-DKHGQOJWSA-N
SMILES： CC(C)([C@H]1CC[C@]2(C)O[C@](C)(CC[C@H]2[C@]1(C)CC(=O)O)[C@H](O)COC(=O)C(C)(C)[C@H]1CC[C@]2(C)O[C@](C)(CC[C@H]2[C@]1(C)CC(=O)O)C=C)C(=O)O
Systematic name  (3)：
  • (2R,4aα)-オクタヒドロ-α,α,2,5,8aβ-ペンタメチル-5α-(2-ヒドロキシ-2-オキソエチル)-2-[(R)-1-ヒドロキシ-2-[[2-[(2R,4aα)-オクタヒドロ-2β-エテニル-2,5,8aβ-トリメチル-5α-(2-ヒドロキシ-2-オキソエチル)-4H-1-ベンゾピラン-6β-イル]-2-メチルプロピオニル]オキシ]エチル]-4H-1-ベンゾピラン-6β-酢酸
  • 2-[(2R,4aS,5R,6S,8aS)-2-[(1R)-2-({2-[(2R,4aS,5R,6S,8aS)-5-(カルボキシメチル)-2-エテニル-2,5,8a-トリメチル-オクタヒドロ-2H-1-ベンゾピラン-6-イル]-2-メチルプロパノイル}オキシ)-1-ヒドロキシエチル]-5-(カルボキシメチル)-2,5,8a-トリメチル-オクタヒドロ-2H-1-ベンゾピラン-6-イル]-2-メチルプロパン酸
  • 2-[(2R,4aS,5R,6S,8aS)-2-[(1R)-2-({2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-octahydro-2H-1-benzopyran-6-yl]-2-methylpropanoyl}oxy)-1-hydroxyethyl]-5-(carboxymethyl)-2,5,8a-trimethyl-octahydro-2H-1-benzopyran-6-yl]-2-methylpropanoic acid
Other name (3)：
  • (2R,4aα)-Octahydro-α,α,2,5,8aβ-pentamethyl-5α-(2-hydroxy-2-oxoethyl)-2-[(R)-1-hydroxy-2-[[2-[(2R,4aα)-octahydro-2β-ethenyl-2,5,8aβ-trimethyl-5α-(2-hydroxy-2-oxoethyl)-4H-1-benzopyran-6β-yl]-2-methylpropionyl]oxy]ethyl]-4H-1-benzopyran-6β-acetic acid
  • エクスケカリンR1
  • Excoecarin R1
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