Pregn-5-en-20-one, 3-[(O-2,6-dideoxy-3-O-methyl-I(2)-D-ribo-hexopyranosyl-(1a4)-O-2,6-dideoxy-3-O-methyl-I(2)-D-ribo-hexopyranosyl-(1a4)-2,6-dideoxy-3-O-methyl-I(2)-D-ribo-hexopyranosyl)oxy]-12-[(3,4-dimethyl-1-oxo-2-pentenyl)oxy]-8,14-dihydroxy-, (3I(2),12I(2),14I(2),17I+/-)-
基本情報
- CAS
79548-62-2- 標準SMILES
COC1CC(OC2C(C)OC(OC3C(C)OC(OC4CCC5(C)C(=CCC6(O)C5CC(OC(=O)C=C(C)C(C)C)C5(C)C(C(C)=O)CCC65O)C4)CC3OC)CC2OC)OC(C)C1O- InChIKey
DNOLGGAOXNIEOS-UHFFFAOYSA-N- 分子式
- C49H78O15
- 平均分子量
- 907.1 g/mol
- 単同位体質量
- 906.53407178
名称と識別子
- 優先名称
- Pregn-5-en-20-one, 3-[(O-2,6-dideoxy-3-O-methyl-I(2)-D-ribo-hexopyranosyl-(1a4)-O-2,6-dideoxy-3-O-methyl-I(2)-D-ribo-hexopyranosyl-(1a4)-2,6-dideoxy-3-O-methyl-I(2)-D-ribo-hexopyranosyl)oxy]-12-[(3,4-dimethyl-1-oxo-2-pentenyl)oxy]-8,14-dihydroxy-, (3I(2),12I(2),14I(2),17I+/-)-
- IUPAC
- [17-acetyl-8,14-dihydroxy-3-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate
名称と別名
DTXSID40137873379548-62-2Pregn-5-en-20-one, 3-[(O-2,6-dideoxy-3-O-methyl-I(2)-D-ribo-hexopyranosyl-(1a4)-O-2,6-dideoxy-3-O-methyl-I(2)-D-ribo-hexopyranosyl-(1a4)-2,6-dideoxy-3-O-methyl-I(2)-D-ribo-hexopyranosyl)oxy]-12-[(3,4-dimethyl-1-oxo-2-pentenyl)oxy]-8,14-dihydroxy-, (3I(2),12I(2),14I(2),17I+/-)-
データベース識別子
- CAS
79548-62-2- PubChem CID
- 3055206
- DTXSID
DTXSID401378733
物性
構造計算による物性
- XLogP
- 4.4
- 極性表面積
- 187 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 15
- 回転可能結合数
- 14
- 重原子数
- 64
- 形式電荷
- 0
- 複雑度
- 1,740
関連反応
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