Chem
J-GLOBAL ID：200907087638736096   Nikkaji number：J2.310.959J

2,4-Dihydroxy-3-[3-(1,3,4,7,8,8aα-hexahydro-3,8-dimethyl-7-oxo-1β,3β,4aβ-[1,2,3]propanetriyl-4aH-2-benzopyran-8α-yl)propionylamino]benzoic acid

2,4-ジヒドロキシ-3-[3-(1,3,4,7,8,8aα-ヘキサヒドロ-3,8-ジメチル-7-オキソ-1β,3β,4aβ-[1,2,3]プロパントリイル-4aH-2-ベンゾピラン-8α-イル)プロピオニルアミノ]安息香酸
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： C24H27NO7
Molecular formula furigana： C24-H27-N-O7
Molecular weight： 441.480
InChI： InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m0/s1
InChI key： CSOMAHTTWTVBFL-KZKYSYIKSA-N
SMILES： C[C@@]12C[C@@]34C[C@@H]1C[C@@H](O2)[C@@H]3[C@@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)C=C4
Systematic name  (3)：
  • 2,4-ジヒドロキシ-3-[3-(1,3,4,7,8,8aα-ヘキサヒドロ-3,8-ジメチル-7-オキソ-1β,3β,4aβ-[1,2,3]プロパントリイル-4aH-2-ベンゾピラン-8α-イル)プロピオニルアミノ]安息香酸
  • 3-{3-[(1R,5R,6S,7R,9R,10R)-5,9-ジメチル-4-オキソ-8-オキサテトラシクロ[7.2.1.17,10.01,6]トリデカ-2-エン-5-イル]プロパンアミド}-2,4-ジヒドロキシ安息香酸
  • 3-{3-[(1R,5R,6S,7R,9R,10R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanamido}-2,4-dihydroxybenzoic acid
Other name (1)：
  • 2,4-Dihydroxy-3-[3-(1,3,4,7,8,8aα-hexahydro-3,8-dimethyl-7-oxo-1β,3β,4aβ-[1,2,3]propanetriyl-4aH-2-benzopyran-8α-yl)propionylamino]benzoic acid
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