Benzoic acid, 3,5-dihydroxy-4-((3,4,5-trihydroxybenzoyl)oxy)-, 5-carboxy-5-hydroxy-2,3-bis((3,4,5-trihydroxybenzoyl)oxy)cyclohexyl ester, (1R-(1alpha,2beta,3beta,5beta))-
基本情報
- CAS
123166-69-8- 標準SMILES
O=C(Oc1c(O)cc(C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1O)c1cc(O)c(O)c(O)c1- InChIKey
OFTCZZCLDWTQNJ-ZVLUUUFJSA-N- 分子式
- C35H28O22
- 平均分子量
- 800.6 g/mol
- 単同位体質量
- 800.10722252
概要
inhibits HIV growth; structure given in first source
名称と識別子
- 優先名称
- Benzoic acid, 3,5-dihydroxy-4-((3,4,5-trihydroxybenzoyl)oxy)-, 5-carboxy-5-hydroxy-2,3-bis((3,4,5-trihydroxybenzoyl)oxy)cyclohexyl ester, (1R-(1alpha,2beta,3beta,5beta))-
- IUPAC
- (1S,3R,4R,5R)-3-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-1-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
- 英語名
- 3-O-digalloyl-4,5-di-O-galloylquinic acid
- 分子式
- C35H28O22
- 分子量
- 800.58
名称と別名
3-O-Digalloyl-4,5-di-O-galloylquinic acid3,3,4,5-Tetragqa123166-69-8DTXSID10153874Benzoic acid, 3,5-dihydroxy-4-((3,4,5-trihydroxybenzoyl)oxy)-, 5-carboxy-5-hydroxy-2,3-bis((3,4,5-trihydroxybenzoyl)oxy)cyclohexyl ester, (1R-(1alpha,2beta,3beta,5beta))-RefChem:916931DTXCID70763653-DiG-4,5-GQA3-Digalloyl-4,5-di-O-galloylquinic acid(1S,3R,4R,5R)-3-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-1-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acidCHEMBL433244(1S,3R,4R,5R)-3-({3,5-Dihydroxy-4-[(3,4,5-trihydroxybenzoyl)oxy]benzoyl}oxy)-1-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
名称をさらに表示
4-ORTHO-GALLOYLQUINICACIDBenzoic acid, 3,5-dihydroxy-4-[(3,4,5-trihydroxybenzoyl)oxy]-, 5-carboxy-5-hydroxy-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexyl ester, [1R-(1α,2β,3β,5β)]- (9CI)
(1S,3R,4R,5R)-3-({3,5-dihydroxy-4-[(3,4,5-trihydroxyphenyl)carbonyloxy]phenyl}carbonyloxy)-1-hydroxy-4,5-bis[(3,4,5-trihydroxyphenyl)carbonyloxy]cyclohexane-1-carboxylic acid(1S,3R,4R,5R)-3-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxy-benzoyl]oxy-1-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid
物性
構造計算による物性
- XLogP
- 1.8
- 極性表面積
- 385 Ų
- 水素結合供与体数
- 13
- 水素結合受容体数
- 22
- 回転可能結合数
- 13
- 重原子数
- 57
- 形式電荷
- 0
- 複雑度
- 1,430
化学と産業
薬理情報
Cellular LocationsMembrane
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