2-[2-[[17-[6-hydroperoxy-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
基本情報
- 標準SMILES
CC1OC(OC2C(OC3CC4(C)C(CC(O)C5C(C(C)(CC=CC(C)(C)OO)OC6OC(CO)C(O)C(O)C6O)CCC54C)C4(C)CCC(O)C(C)(C)C34)OC(CO)C(O)C2O)C(O)C(O)C1O- InChIKey
QHTDGTDZOAIGBD-UHFFFAOYSA-N- 分子式
- C48H82O20
- 平均分子量
- 979.2 g/mol
- 単同位体質量
- 978.53994502
概要
QHTDGTDZOAIGBD-UHFFFAOYSA-N has been reported in Panax ginseng with data available.
名称と識別子
- 優先名称
- 2-[2-[[17-[6-hydroperoxy-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
- IUPAC
- 2-[2-[[17-[6-hydroperoxy-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
物性
構造計算による物性
- XLogP
- 0
- 極性表面積
- 328 Ų
- 水素結合供与体数
- 13
- 水素結合受容体数
- 20
- 回転可能結合数
- 13
- 重原子数
- 68
- 形式電荷
- 0
- 複雑度
- 1,760
関連反応
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