[3-[3,4-Dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 5-hydroxy-10-[3-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
基本情報
- CAS
139077-64-8- 標準SMILES
CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)OC6OCC(O)C(O)C6OC6OC(C)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC45C)C3(C)C)OC(CO)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O- InChIKey
SNAUYRCWNWNXAE-UHFFFAOYSA-N- 分子式
- C64H104O30
- 平均分子量
- 1,353.5 g/mol
- 単同位体質量
- 1,352.6612419
概要
SNAUYRCWNWNXAE-UHFFFAOYSA-N has been reported in Helianthus with data available.
名称と識別子
- 優先名称
- [3-[3,4-Dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 5-hydroxy-10-[3-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
- IUPAC
- [3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 5-hydroxy-10-[3-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
名称と別名
[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 5-hydroxy-10-[3-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylateHelianthussaponin 2
データベース識別子
- CAS
139077-64-8- PubChem CID
- 178524
物性
構造計算による物性
- XLogP
- -2.3
- 極性表面積
- 472 Ų
- 水素結合供与体数
- 17
- 水素結合受容体数
- 30
- 回転可能結合数
- 15
- 重原子数
- 94
- 形式電荷
- 0
- 複雑度
- 2,660
関連反応
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