(1S,4aS,4bR,6S,10aR,10bS,12aS)-1,6,10a,12a-tetramethyl-2,8-dioxo-1,2,3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-1-yl acetate

• ChemBase编号: 170486
• 分子式: C24H34O4
• 平均质量: 386.52436
• 单一同位素质量: 386.24570957
• SMILES: C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](C[C@@H]2C)[C@H]2[C@](CC1)([C@@](C(=O)CC2)(OC(=O)C)C)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)[C@@]2(C)OC(=O)C)C)C
• InChI: InChI=1S/C24H34O4/c1-14-12-17-18(22(3)10-8-16(26)13-20(14)22)9-11-23(4)19(17)6-7-21(27)24(23,5)28-15(2)25/h13-14,17-19H,6-12H2,1-5H3/t14-,17+,18-,19-,22+,23-,24+/m0/s1
• InChIKey: DHYFWQFFZJNTNE-PGVLHAJFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4aS,4bR,6S,10aR,10bS,12aS)-1,6,10a,12a-tetramethyl-2,8-dioxo-1,2,3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-1-yl acetate
• IUPAC传统名: (1S,4aS,4bR,6S,10aR,10bS,12aS)-1,6,10a,12a-tetramethyl-2,8-dioxo-4,4a,4b,5,6,9,10,10b,11,12-decahydro-3H-chrysen-1-yl acetate
• 别名: 4-(2-Hydroxy-1,1-dimethylethyl)-N-[6-chloro-5-(2-methoxyphenoxy)-(2,2'-bipyrimidin)-4-yl]benzenesulfonamide

登记号

• CAS号: 1076198-22-5
• PubChem SID: 164226396
• PubChem CID: 71748990

理论计算性质

• Acid pKa: 18.524553
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3073373
• LogD (pH = 7.4): 4.3073373
• Log P: 4.3073373
• 摩尔折射率: 107.9083 cm^3
• 极化性: 42.687153 Å^3
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Powder
• 熔点: 206-210°C

参考文献

• Clozel, M., et al.: J. Pharmacol. Exp. Ther., 270, 228 (1994)
• Gutsch, G., et al.: Cardiovasc. Drugs Ther., 10, 717 (1994)
• Weber, C., et al.: Clin Pharmacol. Ther., 60, 124 (1994)
• Krum, H., et al.: N. Engl. J. Med., 338, 784 (1998)