基本情報
- CAS
140400-46-0- 標準SMILES
CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(C)C(O)C(O)C7O)C6OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C- InChIKey
NAQDYYJRPQGJHX-UHFFFAOYSA-N- 分子式
- C62H102O30
- 平均分子量
- 1,327.5 g/mol
- 単同位体質量
- 1,326.64559183
概要
3beta-(alpha-L-Rhamnosyl-(1-2),beta-D-glucopyranosyl-(1-3)-beta-D-glucopyranosyl(beta-D-xylopyranosyl-(1-4)-alpha-L-rhamnopyranosyl-(1-2))-beta-D-glucopyranosyl)-25R-5alpha-spirostane has been reported in Agave vivipara with data available.
名称と識別子
- 優先名称
- Agaveside D
- IUPAC
- 2-[4,5-dihydroxy-6-[5-hydroxy-4-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
- 英語名
- agaveside D
- 分子式
- C62H102O30
- 分子量
- 1327.45528
名称と別名
Agaveside D140400-46-0RefChem:9152543beta-(alpha-L-Rhamnosyl-(1-2),beta-D-glucopyranosyl-(1-3)-beta-D-glucopyranosyl(beta-D-xylopyranosyl-(1-4)-alpha-L-rhamnopyranosyl-(1-2))-beta-D-glucopyranosyl)-25R-5alpha-spirostane2-[4,5-Dihydroxy-6-[5-hydroxy-4-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triolbeta-D-Glucopyranoside, (3beta,5alpha,25R)-spirostan-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-3)-O-(O-beta-D-xylopyranosyl-(1-4)-6-deoxy-alpha-L-mannopyranocyl-(1-2))-beta-D-Glucopyranoside, (3beta,5alpha,25R)-spirostan-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-3)-O-(O-beta-D-xylopyranosyl-(1-4)-6-deoxy-alpha-L-manopyranosyl-(1-2))-
データベース識別子
物性
構造計算による物性
- XLogP
- -2.6
- 極性表面積
- 453 Ų
- 水素結合供与体数
- 16
- 水素結合受容体数
- 30
- 回転可能結合数
- 15
- 重原子数
- 92
- 形式電荷
- 0
- 複雑度
- 2,440
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