I(2)-D-Glucopyranoside, (3I(2),6I+/-,12I(2))-6-(I(2)-D-glucopyranosyloxy)-3,12,17-trihydroxydammar-24-en-20-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a6)-O-[I(2)-D-glucopyranosyl-(1a2)]-
基本情報
- CAS
251101-58-3- 標準SMILES
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(O)CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C- InChIKey
XKRVXEKRWHROIF-RFQKDIMTSA-N- 分子式
- C54H92O24
- 平均分子量
- 1,125.3 g/mol
- 単同位体質量
- 1,124.5978538
概要
(20S)-6alpha-(beta-D-Glucopyranosyloxy)-20-[2-O-(beta-D-glucopyranosyl)-6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyloxy]dammara-24-ene-3beta,12beta,17-triol has been reported in Cyclanthera pedata with data available.
名称と識別子
- 優先名称
- I(2)-D-Glucopyranoside, (3I(2),6I+/-,12I(2))-6-(I(2)-D-glucopyranosyloxy)-3,12,17-trihydroxydammar-24-en-20-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a6)-O-[I(2)-D-glucopyranosyl-(1a2)]-
- IUPAC
- (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[(2S)-6-methyl-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17R)-3,12,17-trihydroxy-4,4,8,10,14-pentamethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
名称と別名
DTXSID801099652251101-58-3I(2)-D-Glucopyranoside, (3I(2),6I+/-,12I(2))-6-(I(2)-D-glucopyranosyloxy)-3,12,17-trihydroxydammar-24-en-20-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a6)-O-[I(2)-D-glucopyranosyl-(1a2)]-
データベース識別子
- CAS
251101-58-3- PubChem CID
- 100997708
- DTXSID
DTXSID801099652- Nikkaji
- J1.225.512H
物性
構造計算による物性
- XLogP
- -1.8
- 極性表面積
- 398 Ų
- 水素結合供与体数
- 16
- 水素結合受容体数
- 24
- 回転可能結合数
- 15
- 重原子数
- 78
- 形式電荷
- 0
- 複雑度
- 2,070
関連反応
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