I(2)-D-Glucopyranosiduronic acid, (3I(2),4I+/-,16I+/-)-28-[(O-5-O-acetyl-I+/--L-arabinofuranosyl-(1a3)-O-[O-I(2)-D-xylopyranosyl-(1a4)-6-deoxy-I+/--L-mannopyranosyl-(1a2)]-4-O-acetyl-6-deoxy-I(2)-D-galactopyranosyl)oxy]-16-hydroxy-23,28-dioxoolean-12-en-3-yl 2-O-I(2)-D-galactopyranosyl-, methyl ester
基本情報
- CAS
223428-32-8- 標準SMILES
COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](C)[C@H](OC(C)=O)[C@H](O[C@@H]7O[C@@H](COC(C)=O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3[C@]2(C)C=O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O- InChIKey
WDXOUDADETZGLM-PWKNRKCUSA-N- 分子式
- C69H106O34
- 平均分子量
- 1,479.6 g/mol
- 単同位体質量
- 1,478.6565504
名称と識別子
- 優先名称
- I(2)-D-Glucopyranosiduronic acid, (3I(2),4I+/-,16I+/-)-28-[(O-5-O-acetyl-I+/--L-arabinofuranosyl-(1a3)-O-[O-I(2)-D-xylopyranosyl-(1a4)-6-deoxy-I+/--L-mannopyranosyl-(1a2)]-4-O-acetyl-6-deoxy-I(2)-D-galactopyranosyl)oxy]-16-hydroxy-23,28-dioxoolean-12-en-3-yl 2-O-I(2)-D-galactopyranosyl-, methyl ester
- IUPAC
- methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-5-acetyloxy-4-[(2S,3R,4R,5S)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
名称と別名
DTXSID801380863223428-32-8I(2)-D-Glucopyranosiduronic acid, (3I(2),4I+/-,16I+/-)-28-[(O-5-O-acetyl-I+/--L-arabinofuranosyl-(1a3)-O-[O-I(2)-D-xylopyranosyl-(1a4)-6-deoxy-I+/--L-mannopyranosyl-(1a2)]-4-O-acetyl-6-deoxy-I(2)-D-galactopyranosyl)oxy]-16-hydroxy-23,28-dioxoolean-12-en-3-yl 2-O-I(2)-D-galactopyranosyl-, methyl ester
データベース識別子
- CAS
223428-32-8- PubChem CID
- 177828287
- DTXSID
DTXSID801380863
物性
構造計算による物性
- XLogP
- -1.4
- 極性表面積
- 507 Ų
- 水素結合供与体数
- 14
- 水素結合受容体数
- 34
- 回転可能結合数
- 22
- 重原子数
- 103
- 形式電荷
- 0
- 複雑度
- 3,070
関連反応
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