5-methyl-4-[(4-cyclopropylphenyl)-methyl]-3-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyloxy)-1H-pyrazole (HCID 69133728)

基本情報

標準SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C)c2Cc2ccc(C3CC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: ZFOIDIKQGBXZAO-CBNWRBMVSA-N
分子式: C28H34N2O10
平均分子量: 558.6 g/mol

名称と識別子

優先名称: 5-methyl-4-[(4-cyclopropylphenyl)-methyl]-3-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyloxy)-1H-pyrazole
IUPAC: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[(4-cyclopropylphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate

名称と別名

SCHEMBL4661713ZFOIDIKQGBXZAO-CBNWRBMVSA-N5-methyl-4-[(4-cyclopropylphenyl)-methyl]-3-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyloxy)-1H-pyrazole5-methyl-4-[(4-cyclopropylphenyl)methyl]-3-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyloxy)-1H-pyrazole

データベース識別子

PubChem CID: 69133728

物性

構造計算による物性

XLogP: 3.4
極性表面積: 152 Å²
水素結合供与体数: 1
水素結合受容体数: 11
回転可能結合数: 14
重原子数: 40
形式電荷: 0
複雑度: 919

化合物ノート

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