基本情報
- 標準SMILES
CC(=O)O[C@@H]1CC2=C[C@@H](O)[C@H]3[C@@H]4CC[C@H](C(C)C5OCC(C)(C)CO5)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@H]2O[C@@H]12- InChIKey
HUVDTVUJACLKMU-DMYDRIJXSA-N- 分子式
- C29H44O6
- 平均分子量
- 488.7 g/mol
名称と識別子
- 優先名称
- 20-(5,5-Dimethyl-1,3-dioxan-2-yl)-1alpha, 2alpha-epoxy-7alpha-hydroxypregna-5-en-3beta-yl acetate
- IUPAC
- [(1S,2R,3R,5S,6R,10S,11S,12S,15R,16S)-15-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-10-hydroxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-6-yl] acetate
名称と別名
SCHEMBL9440936HUVDTVUJACLKMU-DMYDRIJXSA-N20-(5,5-di-methyl-1,3-dioxan-2-yl)-1alpha,2alpha-epoxy-7alpha-hydroxypregn-5-en-3beta-yl acetate20-(5,5-dimethyl-1,3-dioxan-2-yl)-1alpha, 2alpha-epoxy-7alpha-hydroxypregna-5-en-3beta-yl acetate20-(5,5-dimethyl-1,3-dioxan-2-yl)-1alpha,2alpha-epoxy-7alpha-hydroxypregn-5-en-3beta-yl acetate20-(5,5-dimethyl-1,3-dioxan-2-yl)-1alpha,2alpha-epoxy-7alpha-hydroxypregna-5-en-3beta-yl acetate20-(5,5-dimethyl-1,3-dioxan-2-yl)-1alpha,2alpha-epoxy-7alphahydroxypregn-5-en-3beta-yl acetate20-(5,5-dimethyl-1,3-dioxan2-yl)-1alpha,2alpha-epoxy-7alpha-hydroxypregn-5-en-3beta-yl acetate
データベース識別子
- PubChem CID
- 86745802
物性
構造計算による物性
- XLogP
- 4.9
- 極性表面積
- 77.5 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 6
- 回転可能結合数
- 4
- 重原子数
- 35
- 形式電荷
- 0
- 複雑度
- 903
関連反応
20 件
化合物ノート
読み込み中…