基本情報
- CAS
11006-14-7- 標準SMILES
CC1O[C@H](O)CC(O)[C@H]1OCC1O[C@@H](O[C@H]2CC[C@]3(CO)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)C(O)C(O)[C@@H]1O- InChIKey
FWXUQGTVECLNCB-OKDYQEHCSA-N- 分子式
- C35H54O14
- 平均分子量
- 698.8 g/mol
- 単同位体質量
- 698.35135639
名称と識別子
- 優先名称
- 3-((3S,5S,10R,13R,14S,17R)-3-((2R,5S)-6-(((3R,6S)-4,6-dihydroxy-2-methyloxan-3-yl)oxymethyl)-3,4,5-trihydroxyoxan-2-yl)oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)-2H-furan-5-one
- IUPAC
- 3-[(3S,5S,10R,13R,14S,17R)-3-[(2R,5S)-6-[[(3R,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
名称と別名
3-[(3S,5S,10R,13R,14S,17R)-3-[(2R,5S)-6-[[(3R,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one3-((3S,5S,10R,13R,14S,17R)-3-((2R,5S)-6-(((3R,6S)-4,6-dihydroxy-2-methyloxan-3-yl)oxymethyl)-3,4,5-trihydroxyoxan-2-yl)oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)-2H-furan-5-oneRefChem:1066298Erysimosol11006-14-7ErysimosoleEINECS 234-240-4ErysimoleCard-20(22)-enolide, 3-((2,6-dideoxy-4-O-beta-D-glucopyranosyl-beta-D-ribo-hexopyranosyl)oxy)-5,14,19-trihydroxy-, (3-beta,5-beta)-(3beta,5beta)-3-((2,6-Dideoxy-4-O-beta-D -glucopyranosyl-beta-D -ribo-hexopyranosyl)oxy)-5,14,19-trihydroxycard-20(22)-enolide(3beta,5beta)-3-[(2,6-dideoxy-4-O-beta-D-glucopyranosyl-beta-D-ribo-hexopyranosyl)oxy]-5,14,19-trihy(3beta,5beta)-3-[(2,6-dideoxy-4-O-beta-D-glucopyranosyl-beta-D-ribo-hexopyranosyl)oxy]-5,14,19-trihydroxycard-20(22)-enolide
物性
構造計算による物性
- XLogP
- -1.8
- 極性表面積
- 225 Ų
- 水素結合供与体数
- 8
- 水素結合受容体数
- 14
- 回転可能結合数
- 7
- 重原子数
- 49
- 形式電荷
- 0
- 複雑度
- 1,280
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