ラナトシドC
(6-(6-(6-((12,14-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-2-Methyl-3-(3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)Oxyoxan-4-Yl) Acetate
基本情報
- CAS
17575-22-3- 標準SMILES
CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O- InChIKey
JAYAGJDXJIDEKI-UHFFFAOYSA-N- 分子式
- C49H76O20
- 平均分子量
- 985.1 g/mol
- 単同位体質量
- 984.49299481
概要
lanatoside-C has been reported in Digitalis viridiflora, Digitalis lanata, and Digitalis parviflora with data available.
名称と識別子
- 優先名称
- (6-(6-(6-((12,14-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-2-Methyl-3-(3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)Oxyoxan-4-Yl) Acetate
- IUPAC
- [6-[6-[6-[[12,14-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-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
- 現地名
- ラナトシドC
- 英語名
- LANATOSIDE C
- 分子式
- C49H76O20
- 分子量
- 985.12
名称と別名
[6-[6-[6-[[12,14-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-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate(6-(6-(6-((12,14-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-2-Methyl-3-(3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)Oxyoxan-4-Yl) AcetateRefChem:1050650CelanideDigilanide CC49H76O20CeglunatCard-20(22)-enolide, 3-[(O-beta-D-glucopyranosyl-(1-->4)-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]-12,14-dihydroxy-, (3beta,5beta,12beta)-NSC7533Card-20(22)-enolide,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-, (3.beta.,5.beta.,12.beta.)-
物性
構造計算による物性
- XLogP
- 0.2
- 極性表面積
- 288 Ų
- 水素結合供与体数
- 8
- 水素結合受容体数
- 20
- 回転可能結合数
- 12
- 重原子数
- 69
- 形式電荷
- 0
- 複雑度
- 1,870
物理化学的性質
- 融点
- 272 · 272-274°C
- 比旋光度
- 20 · D20 +33.4 to +33.7° (200 mg dry weight in 10 ml alcohol)
- 沸点
- 741.7 °C · 741.7°C (rough estimate)
- 比重(密度)
- 1.42 · 1.42±0.1 g/cm3 (20 ºC 760 Torr)
- 屈折率
- 1.763 · 1.7630 (estimate)
- 貯蔵温度
- -20 °C · -20°C
- 溶解性
- 50 · DMSO:50.0(Max Conc. mg/mL);50.75(Max Conc. mM)Ethanol:2.0(Max Conc. mg/mL);2.03(Max Conc. mM)
- 酸解離定数(Pka)
- 12.89 · 12.89±0.70(Predicted)
- 外見
- Solid
- 色
- White to Off-White
- 安定性
- Hygroscopic
- InChIKey
- JAYAGJDXJIDEKI-PTGWOZRBSA-N
- LogP
- 0.07 · 0.070
化学的性質
化学的特性White Solid
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
安全データ
- wgk
- 3
- rtecs
- OE2100000
- ridadr
- UN 2811 6.1/PG 2
- risk_code
- 23/24/25
- hazard_code
- T
- safety_code
- 36/37/39-45
- Hazard Classifications
- Acute Tox. 2 InhalationAcute Tox. 3 OralSTOT RE 2
- ストレージクラス
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
化学と産業
応用分野
使用Glycosides
調製方法
純化方法Crystallise lanatoside C from MeOH. Its solubility is : 1/17000 (H2O), 1/45 (EtOH) and 1/1500-2000 (CHCl3). [Stoll et al. Helv Chim Acta 16 1049 1933, Stoll & Kreis Helv Chim Acta 35 1318 1952, Okada et al. Chem Pharm Bull Jpn 23 2039 1975, Beilstein 18 III/IV 2455.] It is cardiotonic.
上流・下流製品情報
上流原料
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