Chem
J-GLOBAL ID:200907074812811510   Nikkaji number:J1.065.290A

Sodagnitin C

ソダグニチンC
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: C36H50O10
Molecular formula furigana: C36-H50-O10
Molecular weight: 642.786
InChI: InChI=1S/C36H50O10/c1-19(23-15-27(37)33(4,5)46-23)22-11-9-20(31(42)45-22)21-10-12-26-35(21,7)14-13-25-32(2,3)30(41)24(16-36(25,26)8)44-29(40)18-34(6,43)17-28(38)39/h9,15,21-22,24-26,31,42-43H,1,10-14,16-18H2,2-8H3,(H,38,39)/t21-,22-,24+,25-,26-,31+,34?,35-,36-/m0/s1
InChI key: DVUPORDGVNJPLI-MIBVFTOXSA-N
SMILES: CC(O)(CC(=O)O)CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC[C@@H](C4=CC[C@H](O[C@H]4O)C(=C)C4=CC(=O)C(C)(C)O4)[C@]3(C)CC[C@H]2C(C)(C)C1=O
Systematic name  (3):
  • (3R,5aα,9bα)-3β-[[(2R)-2β-ヒドロキシ-6β-[1-[(4-オキソ-5,5-ジメチル-4,5-ジヒドロフラン)-2-イル]ビニル]-5,6-ジヒドロ-2H-ピラン]-3-イル]-3aβ,6,6,9aβ-テトラメチル-8α-[(3-メチル-3,5-ジヒドロキシ-5-オキソペンタノイル)オキシ]ドデカヒドロ-7H-ベンゾ[e]インデン-7-オン
  • 5-{[(3R,3aR,5aR,8R,9aR,9bS)-3-[(2R,6S)-6-[1-(5,5-ジメチル-4-オキソ-4,5-ジヒドロフラン-2-イル)エテニル]-2-ヒドロキシ-5,6-ジヒドロ-2H-ピラン-3-イル]-3a,6,6,9a-テトラメチル-7-オキソ-ドデカヒドロ-1H-シクロペンタ[a]ナフタレン-8-イル]オキシ}-3-ヒドロキシ-3-メチル-5-オキソペンタン酸
  • 5-{[(3R,3aR,5aR,8R,9aR,9bS)-3-[(2R,6S)-6-[1-(5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-yl)ethenyl]-2-hydroxy-5,6-dihydro-2H-pyran-3-yl]-3a,6,6,9a-tetramethyl-7-oxo-dodecahydro-1H-cyclopenta[a]naphthalen-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid
Other name (3):
  • (3R,5aα,9bα)-3β-[[(2R)-2β-Hydroxy-6β-[1-[(4-oxo-5,5-dimethyl-4,5-dihydrofuran)-2-yl]vinyl]-5,6-dihydro-2H-pyran]-3-yl]-3aβ,6,6,9aβ-tetramethyl-8α-[(3-methyl-3,5-dihydroxy-5-oxopentanoyl)oxy]dodecahydro-7H-benzo[e]indene-7-one
  • ソダグニチンC
  • Sodagnitin C
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