Citreamicin beta
基本情報
- CAS
128999-30-4- 標準SMILES
COc1cc2oc3c(c(=O)c2cc1OC)C(=O)c1c(ccc2cc4c(c(O)c12)C(=O)N1C(C)(C4)OC(=O)C1(C)COC(=O)C(C)C)C3=O- InChIKey
ZUZCCBDSIBRLQK-UHFFFAOYSA-N- 分子式
- C35H29NO12
- 平均分子量
- 655.6 g/mol
- 単同位体質量
- 655.16897536
概要
Citreamicin beta is a member of xanthones.
名称と識別子
- 優先名称
- Citreamicin beta
- IUPAC
- (3-hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-7-yl)methyl 2-methylpropanoate
- 英語名
- citreamicin beta
- 分子式
- C35H29NO12
- 分子量
- 655.6
名称と別名
Citreamicin beta128999-30-4LL-E19085beta(3-hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-7-yl)methyl 2-methylpropanoate(3-hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo(15.12.0.02,14.04,12.06,10.019,28.021,26)nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-7-yl)methyl 2-methylpropanoateRefChem:126521LL E19085betaorb3024737DTXSID50926266CHEBI:219494HY-N14129TN10184
名称をさらに表示
Citreamicin βPropanoic acid, 2-methyl-, (1,2,3a,4,8,14,15,17-octahydro-16-hydroxy-11,12-dimethoxy-1,3a-dimethyl-2,8,14,15,17-pentaoxo[1]benzopyrano[2',3':6,7]naphth[2,1-g]oxazolo[3,2-b]isoquinolin-1-yl)methyl ester (9CI)
(1,2,3a,4,8,14,15,17-Octahydro-16-hydroxy-11,12-dimethoxy-1,3a-dimethyl-2,8,14,15,17-pentaoxo(1)benzopyran(2',3':6,7)naphth(2,1-g)oxazolo(3,2-b)isoquinolin-1-yl)methyl 2-methylpropanoate(16-Hydroxy-11,12-dimethoxy-1,3a-dimethyl-2,8,14,15,17-pentaoxo-1,2,3a,4,8,14,15,17-octahydro[1]benzopyrano[2',3':6,7]naphtho[2,1-g][1,3]oxazolo[3,2-b]isoquinolin-1-yl)methyl 2-methylpropanoatePropanoic acid, 2-methyl-, (1,2,3a,4,8,14,15,17-octahydro-16-hydroxy-11,12-dimethoxy-1,3a-dimethyl-2,8,14,15,17-pentaoxo(1)benzopyran(2',3':6,7)naphth(2,1-g)oxazolo(3,2-b)isoquinolin-1-yl)methyl ester
物性
構造計算による物性
- XLogP
- 5
- 極性表面積
- 172 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 12
- 回転可能結合数
- 6
- 重原子数
- 48
- 形式電荷
- 0
- 複雑度
- 1,500
物理化学的性質
- 沸点
- 883.2 · 883.2±65.0 °C(Predicted)
- 比重(密度)
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 6.12 · 6.12±0.60(Predicted)
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
読み込み中…