Chem
J-GLOBAL ID：200907037122720668   Nikkaji number：J858.911I

Macrocarpal J

マクロカルパールJ
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： C28H42O7
Molecular formula furigana： C28-H42-O7
Molecular weight： 490.637
InChI： InChI=1S/C28H42O7/c1-15(2)11-17(22-24(32)18(13-29)23(31)19(14-30)25(22)33)20-8-10-28(6,35)21-12-16(26(3,4)34)7-9-27(20,21)5/h13-17,20-21,31-35H,7-12H2,1-6H3/t16-,17+,20+,21-,27+,28-/m1/s1
InChI key： PXQFFMATXFLUPK-CHKSIUCGSA-N
SMILES： CC(C)C[C@@H]([C@@H]1CC[C@@](C)(O)[C@@H]2C[C@@H](CC[C@@]12C)C(C)(C)O)c1c(O)c(C=O)c(O)c(C=O)c1O
Systematic name  (3)：
  • 2,4,6-トリヒドロキシ-5-[(S)-1-[(1S,4aβ)-4β-ヒドロキシ-4,8aα-ジメチル-6α-(1-ヒドロキシ-1-メチルエチル)デカリン-1α-イル]-3-メチルブチル]イソフタルアルデヒド
  • 5-[(1S)-1-[(1S,4R,4aR,6R,8aS)-4-ヒドロキシ-6-(2-ヒドロキシプロパン-2-イル)-4,8a-ジメチル-デカヒドロナフタレン-1-イル]-3-メチルブチル]-2,4,6-トリヒドロキシベンゼン-1,3-ジカルバルデヒド
  • 5-[(1S)-1-[(1S,4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-decahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
Other name (3)：
  • マクロカルパールJ
  • Macrocarpal J
  • 2,4,6-Trihydroxy-5-[(S)-1-[(1S,4aβ)-4β-hydroxy-4,8aα-dimethyl-6α-(1-hydroxy-1-methylethyl)decalin-1α-yl]-3-methylbutyl]isophthalaldehyde
CAS registry number： 179603-47-5
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