[27-[5-[[3,4,5,14,20,21,22-Heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-9,10,11,14,15,16,26,28,29,32,33,34-dodecahydroxy-6,19,24,37-tetraoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,13,15,17,25(30),26,28,31,33,35-dodecaen-3-yl] 3,4,5-trihydroxybenzoate
基本情報
- 標準SMILES
O=C(OC1OC(CO)C(O)C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC12)c1cc(O)c(O)c(Oc2c(O)c(O)c3c(c2O)C(=O)OC2C4OC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c(O)c2)OC4COC(=O)c2cc(O)c(O)c(O)c2-3)c1- InChIKey
NVCOWEOJFKNGLB-UHFFFAOYSA-N- 分子式
- C68H48O44
- 平均分子量
- 1,569.1 g/mol
- 単同位体質量
- 1,568.15184482
名称と識別子
- 優先名称
- [27-[5-[[3,4,5,14,20,21,22-Heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-9,10,11,14,15,16,26,28,29,32,33,34-dodecahydroxy-6,19,24,37-tetraoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,13,15,17,25(30),26,28,31,33,35-dodecaen-3-yl] 3,4,5-trihydroxybenzoate
- IUPAC
- [27-[5-[[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-9,10,11,14,15,16,26,28,29,32,33,34-dodecahydroxy-6,19,24,37-tetraoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,13,15,17,25(30),26,28,31,33,35-dodecaen-3-yl] 3,4,5-trihydroxybenzoate
物性
構造計算による物性
- XLogP
- 3.2
- 極性表面積
- 744 Ų
- 水素結合供与体数
- 25
- 水素結合受容体数
- 44
- 回転可能結合数
- 9
- 重原子数
- 112
- 形式電荷
- 0
- 複雑度
- 3,430
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