(1R,2R,10R,14S,15S)-2,15-dimethyl-14-[(4-methylbenzenesulfonyl)oxy]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase编号: 119661
• 分子式: C28H38O5S
• 平均质量: 486.66332
• 单一同位素质量: 486.24399532
• SMILES: S(=O)(=O)(O[C@@H]1[C@@]2(C([C@H]3[C@H]([C@@]4(C(=CC3)CC(OC(=O)C)CC4)C)CC2)CC1)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)OC1CC[C@]2(C(=CC[C@@H]3[C@H]2CC[C@]2(C3CC[C@@H]2OS(=O)(=O)c2ccc(cc2)C)C)C1)C
• InChI: InChI=1S/C28H38O5S/c1-18-5-8-22(9-6-18)34(30,31)33-26-12-11-24-23-10-7-20-17-21(32-19(2)29)13-15-27(20,3)25(23)14-16-28(24,26)4/h5-9,21,23-26H,10-17H2,1-4H3/t21?,23-,24?,25+,26-,27-,28-/m0/s1
• InChIKey: VHSUWQHYYVDVEW-CYCHBEORSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,10R,14S,15S)-2,15-dimethyl-14-[(4-methylbenzenesulfonyl)oxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC传统名: (1R,2R,10R,14S,15S)-2,15-dimethyl-14-[(4-methylbenzenesulfonyl)oxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• 别名: (8R,9R,10R,13S,17S)-10,13-dimethyl-17-(tosyloxy)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate

登记号

• PubChem SID: 162107718
• PubChem CID: 16394639

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.8034143
• LogD (pH = 7.4): 5.8034143
• Log P: 5.8034143
• 摩尔折射率: 132.5754 cm^3
• 极化性: 53.19973 Å^3
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false