3-{4-(Cholestan-3beta-yl-oxymethyl)-[1,2,3]triazol-1-yl}propyl 2,3,4,6-tetra-O-benzoyl-alpha-D-mannopyranosyl-(1->3)-2,4,6-tri-O-benzoyl-alpha-D-mannopyranosyl-(1->3)-2,4,6-tri-O-benzoyl-alpha-D-mannopyranoside

HCID 86658280
ノート反応
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基本情報

標準SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](OCc5cn(CCCO[C@H]6O[C@H](COC(=O)c7ccccc7)[C@@H](OC(=O)c7ccccc7)[C@H](O[C@H]7O[C@H](COC(=O)c8ccccc8)[C@@H](OC(=O)c8ccccc8)[C@H](O[C@H]8O[C@H](COC(=O)c9ccccc9)[C@@H](OC(=O)c9ccccc9)[C@H](OC(=O)c9ccccc9)[C@@H]8OC(=O)c8ccccc8)[C@@H]7OC(=O)c7ccccc7)[C@@H]6OC(=O)c6ccccc6)nn5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey
GUJAXWRKVADEBU-HGECKVDHSA-N
分子式
C121H127N3O27
平均分子量
2,055.3 g/mol
単同位体質量
2,053.86569578

名称と識別子

優先名称
3-{4-(Cholestan-3beta-yl-oxymethyl)-[1,2,3]triazol-1-yl}propyl 2,3,4,6-tetra-O-benzoyl-alpha-D-mannopyranosyl-(1->3)-2,4,6-tri-O-benzoyl-alpha-D-mannopyranosyl-(1->3)-2,4,6-tri-O-benzoyl-alpha-D-mannopyranoside
IUPAC
[(2R,3R,4S,5S,6S)-3,5-dibenzoyloxy-4-[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-[4-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]propoxy]oxan-2-yl]methyl benzoate

名称と別名

GUJAXWRKVADEBU-HGECKVDHSA-N3-{4-(Cholestan-3beta-yl-oxymethyl)-[1,2,3]triazol-1-yl}propyl 2,3,4,6-tetra-O-benzoyl-alpha-D-mannopyranosyl-(1->3)-2,4,6-tri-O-benzoyl-alpha-D-mannopyranosyl-(1->3)-2,4,6-tri-O-benzoyl-alpha-D-mannopyranoside3-{4-(Cholestan-3beta-yl-oxymethyl)[1,2,3]triazol-1-yl}propyl 2,3,4,6-tetra-O-benzoyl-alpha-D-mannopyranosyl-(1->3)-2,4,6-tri-O-benzoyl-alpha-D-mannopyranosyl-(1->3)-2,4,6-tri-O-benzoyl-alpha-D-mannopyranoside

データベース識別子

PubChem CID
86658280

物性

構造計算による物性

XLogP
24.7
極性表面積
358 Ų
水素結合供与体数
0
水素結合受容体数
29
回転可能結合数
50
重原子数
151

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