[11-Formyl-4,5,6,14,21,22,25,26,30,31,32,46,47,48,51,52-hexadecahydroxy-9,17,35,43,55,61-hexaoxo-38,58-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,16,28,36,39,42,56,62-nonaoxadecacyclo[38.12.5.413,27.137,41.03,8.018,23.029,34.044,49.050,54.024,60]dohexaconta-1(52),3,5,7,18(23),19,21,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl] 3,4,5-trihydroxybenzoate
基本情報
- CAS
126347-63-5- 標準SMILES
O=CC1OC(=O)c2cc(O)c(O)c(O)c2Oc2cc3c(c(O)c2O)-c2c(cc(O)c(O)c2O)C(=O)OC2C(COC3=O)OC(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c3cc(O)c(O)c(O)c3Oc3cc4c(c(O)c3O)-c3c(ccc(O)c3O)C(=O)OCC(O)C(OC4=O)C1OC(=O)c1cc(O)c(O)c(O)c1)C2OC(=O)c1cc(O)c(O)c(O)c1- InChIKey
RHSBPCDEKRHOMB-UHFFFAOYSA-N- 分子式
- C75H52O47
- 平均分子量
- 1,705.2 g/mol
- 単同位体質量
- 1,704.1678888
概要
RHSBPCDEKRHOMB-UHFFFAOYSA-N has been reported in Woodfordia fruticosa and Cuphea hyssopifolia with data available.
名称と識別子
- 優先名称
- [11-Formyl-4,5,6,14,21,22,25,26,30,31,32,46,47,48,51,52-hexadecahydroxy-9,17,35,43,55,61-hexaoxo-38,58-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,16,28,36,39,42,56,62-nonaoxadecacyclo[38.12.5.413,27.137,41.03,8.018,23.029,34.044,49.050,54.024,60]dohexaconta-1(52),3,5,7,18(23),19,21,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl] 3,4,5-trihydroxybenzoate
- IUPAC
- [11-formyl-4,5,6,14,21,22,25,26,30,31,32,46,47,48,51,52-hexadecahydroxy-9,17,35,43,55,61-hexaoxo-38,58-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,16,28,36,39,42,56,62-nonaoxadecacyclo[38.12.5.413,27.137,41.03,8.018,23.029,34.044,49.050,54.024,60]dohexaconta-1(52),3,5,7,18(23),19,21,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl] 3,4,5-trihydroxybenzoate
名称と別名
[formyl-hexadecahydroxy-hexaoxo-bis[(3,4,5-trihydroxybenzoyl)oxy][?]yl] 3,4,5-trihydroxybenzoate
データベース識別子
- CAS
126347-63-5- PubChem CID
- 16197486
物性
構造計算による物性
- XLogP
- 2.5
- 極性表面積
- 787 Ų
- 水素結合供与体数
- 25
- 水素結合受容体数
- 47
- 回転可能結合数
- 10
- 重原子数
- 122
- 形式電荷
- 0
- 複雑度
- 3,730
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