(3beta,5beta,16beta)-3-((O-3-O-Acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14,16-dihydroxycard-20(22)-enolide
基本情報
- CAS
7242-40-2- 標準SMILES
CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)[C@@H](O)C[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O- InChIKey
PTTCKAPHKAXOPN-RVDMIWBYSA-N- 分子式
- C43H66O15
- 平均分子量
- 823 g/mol
- 単同位体質量
- 822.44017139
名称と識別子
- 優先名称
- (3beta,5beta,16beta)-3-((O-3-O-Acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14,16-dihydroxycard-20(22)-enolide
- IUPAC
- [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8S,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate
- 英語名
- 16-ACETYLGITOXIN
- 分子式
- C43H66O15
- 分子量
- 822.98
名称と別名
7242-40-2DTXSID901098633RefChem:906005DTXCID501530374(3beta,5beta,16beta)-3-((O-3-O-Acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14,16-dihydroxycard-20(22)-enolide215-528-9AcetylgitoxinDigithapsin ADesglucolanatoside BGitoxin, 3'''-acetateBRN 00774784-18-00-02463 (Beilstein Handbook Reference)
名称をさらに表示
16-ACETYLGITOXIN16-AcetylgitoxineACETYLGITOXIN, 16-desglucolanatosidebalpha-acetylgitoxingitoxin,3’’’-acetateCard-20(22)-enolide, 3-[(O-3-O-acetyl-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl)oxy]-14,16-dihydroxy-, (3β,5β,16β)-
(3I(2),5I(2),16I(2))-3-[(O-3-O-Acetyl-2,6-dideoxy-I(2)-D-ribo-hexopyranosyl-(1a4)-O-2,6-dideoxy-I(2)-D-ribo-hexopyranosyl-(1a4)-2,6-dideoxy-I(2)-D-ribo-hexopyranosyl)oxy]-14,16-dihydroxycard-20(22)-enolide
物性
構造計算による物性
- XLogP
- 2.1
- 極性表面積
- 209 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 15
- 回転可能結合数
- 9
- 重原子数
- 58
- 形式電荷
- 0
- 複雑度
- 1,560
物理化学的性質
- 融点
- 190 · 190-203 °C
- 沸点
- 930.3 · 930.3±65.0 °C(predicted)
- 比重(密度)
- 1.34 · 1.34±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)
- 酸解離定数(Pka)
- 13.37 · 13.37±0.70(predicted)
関連反応
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