(1E,4S,4aR,5R,6aS,7S)-1-{[tert-butyl(2-hydroxyethyl)amino]methylene}-7,11-dihydroxy-4-(methoxymethyl)-4a,6a-dimethyl-2,10-dioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodecahydroindeno[4,5-h]isochromen-5-yl acetate (HCID 11519606)

基本情報

標準SMILES: COC[C@H]1OC(=O)/C(=C/N(CCO)C(C)(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)C3CC[C@@H]4O)[C@]21C
InChIKey: GLCMDXVOFNDXMC-FXDTWNMXSA-N
分子式: C29H41NO9
平均分子量: 547.6 g/mol

名称と識別子

優先名称: (1E,4S,4aR,5R,6aS,7S)-1-{[tert-butyl(2-hydroxyethyl)amino]methylene}-7,11-dihydroxy-4-(methoxymethyl)-4a,6a-dimethyl-2,10-dioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodecahydroindeno[4,5-h]isochromen-5-yl acetate
IUPAC: [(1S,6E,9S,9aR,10R,11aS)-6-[[tert-butyl(2-hydroxyethyl)amino]methylidene]-1,5-dihydroxy-9-(methoxymethyl)-9a,11a-dimethyl-4,7-dioxo-2,3,3a,9,10,11-hexahydro-1H-indeno[4,5-h]isochromen-10-yl] acetate

名称と別名

SCHEMBL3192777GLCMDXVOFNDXMC-FXDTWNMXSA-N(1E,4S,4aR,5R,6aS,7S)-1-{[tert-butyl(2-hydroxyethyl)amino]methylene}-7,11-dihydroxy-4-(methoxymethyl)-4a,6a-dimethyl-2,10-dioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodecahydroindeno[4,5-h]isochromen-5-yl acetate

データベース識別子

PubChem CID: 11519606

物性

構造計算による物性

XLogP: 1
極性表面積: 143 Å²
水素結合供与体数: 3
水素結合受容体数: 10
回転可能結合数: 8
重原子数: 39
形式電荷: 0
複雑度: 1,160

化合物ノート

読み込み中…