7-(Acetyloxy)-4,14,16,20-tetrahydroxy-3-[(2-methylbutanoyl)oxy]-4,9-epoxycevan-15-yl 2-hydroxy-2-methylbutanoate

HCID 11217CAS 560-48-5

基本情報

標準SMILES: CCC(C)C(=O)O[C@H]1CC[C@@]2(C)C3C[C@@H](OC(C)=O)C4[C@@]5(O)C(C[C@@]42O[C@@]31O)C1CN2C[C@@H](C)CC[C@H]2[C@@](C)(O)C1[C@@H](O)[C@@H]5OC(=O)C(C)(O)CC
InChIKey: LJPLLMYELFESAN-FLUUMLQVSA-N
分子式: C39H61NO12
平均分子量: 735.9 g/mol
単同位体質量: 735.41937639

名称と識別子

優先名称: 7-(Acetyloxy)-4,14,16,20-tetrahydroxy-3-[(2-methylbutanoyl)oxy]-4,9-epoxycevan-15-yl 2-hydroxy-2-methylbutanoate
IUPAC: [(6S,9S,10S,12R,13S,14S,16R,19S,22S,23S,25R)-16-acetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-22-(2-methylbutanoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] 2-hydroxy-2-methylbutanoate

名称と別名

SCHEMBL14052394DTXSID40971386(5xi,8xi,12xi,13xi,17xi)-7alpha-(Acetyloxy)-4alpha,14,16beta,20-tetrahydroxy-3beta-[(2-methylbutanoyl)oxy]-4,9-epoxycevan-15alpha-yl 2-hydroxy-2-methylbutanoate7-(Acetyloxy)-4,14,16,20-tetrahydroxy-3-[(2-methylbutanoyl)oxy]-4,9-epoxycevan-15-yl 2-hydroxy-2-methylbutanoate

データベース識別子

CAS: 560-48-5
PubChem CID: 11217
DTXSID: DTXSID40971386

物性

構造計算による物性

XLogP: 2.5
極性表面積: 193 Å²
水素結合供与体数: 5
水素結合受容体数: 13
回転可能結合数: 10
重原子数: 52
形式電荷: 0
複雑度: 1,480