Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
3-((3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-2-yloxy)-5,7-dihydroxy-2-(4-hydroxy-phenyl)-8-(3-methyl-but-2-enyl)-1-benzopyran-4-one
4H-1-Benzopyran-4-one,3-[(6-deoxy-2-O-b-D-glucopyranosyl-a-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-buten-1-yl)- · 4H-1-Benzopyran-4-one, 3-[(6-deoxy-2-O-β-D-glucopyranosyl-α-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-buten-1-yl)-
식별자 및 물리적 특성
| CAS No. | 113558-10-4 |
|---|---|
| 분자식 | C32H38O15 |
| 평균 분자량 | 662.6 g/mol |
| 단동위원소 질량 | 662.2210705 g/mol |
| SMILES | CC(C)=CCc1c(O)cc(O)c2c(=O)c(OC3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12 |
| InChIKey | FWINXQRXURMYOG-DDRNJWBXSA-N |
| PubChem CID | 5481981 |
| ChEBI | CHEBI:187800 |
| DTXSID | DTXSID60921106 |
화학 및 물리적 성질
| XLogP | 1.5 |
|---|---|
| 극성 표면적 | 245 |
| 수소 결합 공여자 수 | 9 |
| 수소 결합 수용자 수 | 15 |
| 회전 가능 결합 수 | 8 |
| 무거운 원자 수 | 47 |
| 형식 전하 | 0 |
| 복잡도 | 1,150 |
| 끓는 점 | 955.5±65.0 °C(Predicted) |
| 밀도 | 1.61±0.1 g/cm3(Predicted) |
| pKa(산도 계수) | 6.31±0.40(Predicted) |