Chem
J-GLOBAL ID：200907020839439750   Nikkaji number：J10.168K

Secalonic acid D

セカロン酸D
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： C32H30O14
Molecular formula furigana： C32-H30-O14
Molecular weight： 638.578
InChI： InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,33-36,39-40H,9-10H2,1-4H3/t11-,12-,27+,28+,31+,32+/m0/s1
InChI key： DRYDKQOPVBDZMQ-OCHURCMPSA-N
SMILES： COC(=O)[C@@]12Oc3ccc(c(O)c3C(=O)C1=C(O)C[C@H](C)[C@H]2O)c1ccc2O[C@]3([C@H](O)[C@@H](C)CC(=C3C(=O)c2c1O)O)C(=O)OC
Systematic name  (4)：
  • (3S,3′S,4′R,4′aR)-2,2′,3,3′,4,4′,9,9′-オクタヒドロ-1,1′,4β,4′,8,8′-ヘキサヒドロキシ-3α,3′-ジメチル-9,9′-ジオキソ(7,7′-ビ-4aH-キサンテン)-4aβ,4′a-ジカルボン酸ジメチル
  • (3S,4R,4aR,3′S,4′R,4′aR)-2,2′,3,3′,4,4′,9,9′-オクタヒドロ-1,1′,4,4′,8,8′-ヘキサヒドロキシ-3,3′-ジメチル-9,9′-ジオキソ-7,7′-ビ[4aH-キサンテン]-4a,4′a-ジカルボン酸ジメチル
  • 10a,10'a-ジメチル (5R,5'R,6S,6'S,10aR,10'aR)-1,1',5,5',8,8'-ヘキサヒドロキシ-6,6'-ジメチル-9,9'-ジオキソ-5H,5'H,6H,6'H,7H,7'H,9H,9'H,10aH,10'aH-[2,2'-ビキサンテン]-10a,10'a-ジカルボキシラート
  • 10a,10'a-dimethyl (5R,5'R,6S,6'S,10aR,10'aR)-1,1',5,5',8,8'-hexahydroxy-6,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H,9H,9'H,10aH,10'aH-[2,2'-bixanthene]-10a,10'a-dicarboxylate
Other name (6)：
  • セカロニン酸D
  • Secalonic acid D
  • セカロン酸D
  • SAD
  • (3S,4R,4aR,3′S,4′R,4′aR)-2,2′,3,3′,4,4′,9,9′-Octahydro-1,1′,4,4′,8,8′-hexahydroxy-3,3′-dimethyl-9,9′-dioxo-7,7′-bi[4aH-xanthene]-4a,4′a-dicarboxylic acid dimethyl ester
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CAS registry number： 35287-69-5
Regulation number (1)：
  • EC2460000
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