基本情報
- CAS
915038-26-5- 標準SMILES
CC[C@H]1C(=O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12- InChIKey
LHSZAKRHUYJKIU-CNFLPKCYSA-N- 分子式
- C26H42O4
- 平均分子量
- 418.6 g/mol
名称と識別子
- 優先名称
- (R)-4-((3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
- IUPAC
- (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
- 英語名
- 3α-hydroxy-6-ethyl-7-keto-5β-cholan-24-oic acid
- 分子式
- C26H42O4
- 分子量
- 418.61
名称と別名
915038-26-5(R)-4-((3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid(3alpha,5beta,6alpha)-6-Ethyl-3-hydroxy-7-oxocholan-24-oic acid5Q3EE9PB98Obeticholic Acid Impurity IUNII-5Q3EE9PB98(3|A,5|A,6|A)-6-Ethyl-3-hydroxy-7-oxocholan-24-oic acid(4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-Ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid3alpha-hydroxy-6alpha-ethyl-7-keto-5beta-cholan-24-oic acid3|A-hydroxy-6-ethyl-7-keto-5|A-cholan-24-oic acid3alpha-hydroxy-6-ethyl-7-keto-5beta-cholan-24-oic acid3alpha-Hydroxy-6alpha-ethyl-7-keto-5beta-cholanic acid
名称をさらに表示
Intermediate 3Obeticholic Impurity 8Obeticholic Impurity 5route 2 N-1 intermediateObeticholic intermediate-1Obeticholic Acid Impurity 8
物性
構造計算による物性
- XLogP
- 5.6
- 極性表面積
- 74.6 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 4
- 回転可能結合数
- 5
- 重原子数
- 30
- 形式電荷
- 0
- 複雑度
- 689
物理化学的性質
- 融点
- 189.3 · 189.3-193.7 °C(Solvent: Methanol; Water)
- 沸点
- 561.5 · 561.5±25.0 °C(Predicted)
- 比重(密度)
- 1.087 · 1.087±0.06 g/cm3(Predicted)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- soluble in Dichloromethane; Chloroform; Ethyl Acetate; DMSO; Methanol;
- 外見
- Solid
- 酸解離定数(Pka)
- 4.76 · 4.76±0.10(Predicted)
- 色
- White
- InChIKey
- LHSZAKRHUYJKIU-MLQOAFOQNA-N
- SMILES
- C[C@]12CC[C@@H](O)C[C@@]1([H])[C@@H](CC)C(=O)[C@@]1([H])[C@]3([H])CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]3(C)CC[C@]21[H] |&1:1,4,7,9,14,16,20,22,29,33,r|
化学と産業
サプライヤー100 社
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
湖北云镁科技有限公司027-59206672 18995657604 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
南京正济医药研究有限公司0512-62750571 · [email protected]
湖南瑞威尔生物科技有限公司15608648206 13297919155 · [email protected]
南通菡芳生物科技有限公司[email protected] 18017580634 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
上海星酶生物科技有限公司18112588827
関連反応
28 件
化合物ノート
読み込み中…