基本情報
- CAS
113866-64-1- 標準SMILES
O=C1OCC2OC(O)C3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC3C2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O- InChIKey
IYMHVUYNBVWXKH-UHFFFAOYSA-N- 分子式
- C34H24O22
- 平均分子量
- 784.5 g/mol
- 単同位体質量
- 784.07592239
概要
alpha-D-Glucopyranose cyclic 2,3:4,6-bis[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] has been reported in Punica granatum, Rhoiptelea chiliantha, and Alnus hirsuta with data available.
名称と識別子
- 優先名称
- Pedunculagin I
- IUPAC
- 7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone
名称と別名
Pedunculagin IRefChem:318346113866-64-1orb1981772SCHEMBL15583169DTXSID4011116527,8,9,12,13,14,20,28,29,30,33,34,35-Tridecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetroneDA-66542T756741,2,3,7,13,14,15,16,17,18,25,26,27-Tridecahydroxy-6a,7,8a,9,21a,21b-hexahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundecine-5,11,20,23-tetraone2,3,4,5,6,7,11,17,18,19,20,21,22-Tridecahydroxy-10a,11,12a,13,25a,25b-hexahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundecin-9,15,24,27-tetrone2,3,4,5,6,7,11,17,18,19,20,21,22-Tridecahydroxy-10a,11,12a,13,25a,25b-hexahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundecine-9,15,24,27-tetrone
名称をさらに表示
I+/--D-Glucopyranose cyclic 2,3:4,6-bis[(1S)-4,4a(2),5,5a(2),6,6a(2)-hexahydroxy[1,1a(2)-biphenyl]-2,2a(2)-dicarboxylate]
物性
構造計算による物性
- XLogP
- 0.9
- 極性表面積
- 377 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
- 0
- 重原子数
- 56
- 形式電荷
- 0
- 複雑度
- 1,510
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