基本情報
- 標準SMILES
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(=O)c(O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1- InChIKey
ZEASWHWETFMWCV-ISBUVJFSSA-N- 分子式
- C43H32O20
- 平均分子量
- 868.7 g/mol
- 単同位体質量
- 868.14869342
名称と識別子
- 優先名称
- (3,4,5-Trihydroxy-6-oxo-6h-benzo[7]annulene-1,8-diyl)bis[(2r,3r)-5,7-dihydroxy-3,4-dihydro-2h-chromene-2,3-diyl] bis(3,4,5-trihydroxybenzoate)
- IUPAC
- [(2R,3R)-2-[1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
名称と別名
C43H32O20orb1220993orb1301797orb3139544AKOS040758746EBC-519718T5429(2R,2'R,3R,3'R)-2,2'-(3,4,5-Trihydroxy-6-oxo-6H-benzo[7]annulene-1,8-diyl)bis(5,7-dihydroxychroman-3,2-diyl) bis(3,4,5-trihydroxybenzoate)(2R,3R)-2-{1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-8-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate(3,4,5-trihydroxy-6-oxo-6h-benzo[7]annulene-1,8-diyl)bis[(2r,3r)-5,7-dihydroxy-3,4-dihydro-2h-chromene-2,3-diyl] bis(3,4,5-trihydroxybenzoate)[(2R,3R)-2-[1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-chroman-2-yl]-3,4,5-trihydroxy-6-oxo-benzo[7]annulen-8-yl]-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate
データベース識別子
- CAS
30462-35-2- PubChem CID
- 467320
- DTXSID
DTXSID20332815- ChEMBL
CHEMBL434864- Nikkaji
- J92.503I
物性
構造計算による物性
- XLogP
- 3
- 極性表面積
- 351 Ų
- 水素結合供与体数
- 13
- 水素結合受容体数
- 20
- 回転可能結合数
- 8
- 重原子数
- 63
- 形式電荷
- 0
- 複雑度
- 1,950
実験および物理化学的性質
Collision Cross Section268.4 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
関連反応
4 件
関連ノート
読み込み中…