Chem
J-GLOBAL ID：200907013025232032   Nikkaji number：J37.145I

Gnidilatin

グニジラチン
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： C37H48O10
Molecular formula furigana： C37-H48-O10
Molecular weight： 652.781
InChI： InChI=1S/C37H48O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h12-14,16-17,19,23,25-26,28-30,32,38,41-42H,2,6-11,15,18,20H2,1,3-5H3/t23-,25-,26+,28-,29+,30-,32-,33+,34-,35-,36+,37+/m1/s1
InChI key： MAKBJYBPYTYDBJ-OYICXTIPSA-N
SMILES： CCCCCCCCC[C@]12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]5(O)[C@@H](C=C(C)C5=O)[C@@]4(O1)[C@H](C)[C@@H](OC(=O)c1ccccc1)[C@@]3(O2)C(=C)C
Systematic name  (3)：
  • 12β-ベンゾイルオキシシンプレキシン
  • (1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-ジヒドロキシ-8-(ヒドロキシメチル)-4,18-ジメチル-14-ノニル-5-オキソ-16-(プロパ-1-エン-2-イル)-9,13,15,19-テトラオキサヘキサシクロ[12.4.1.01,11.02,6.08,10.012,16]ノナデカ-3-エン-17-イル ベンゾアート
  • (1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-5-oxo-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl benzoate
Other name (3)：
  • グニジラチン
  • Gnidilatin
  • 12β-Benzoyloxysimplexin
CAS registry number： 60195-69-9
KEGG COMPOUND： C09101
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