(2R,5S,10R,11S,15S)-14-cyano-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,13-dien-5-yl acetate

• ChemBase编号: 119278
• 分子式: C22H29NO2
• 平均质量: 339.47116
• 单一同位素质量: 339.21982917
• SMILES: [C@@]12(C(=CC[C@@H]3C1CC[C@]1([C@H]3CC=C1C#N)C)C[C@@H](OC(=O)C)CC2)C
• Canonical SMILES: N#CC1=CC[C@@H]2[C@]1(C)CCC1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C
• InChI: InChI=1S/C22H29NO2/c1-14(24)25-17-8-10-21(2)15(12-17)4-6-18-19-7-5-16(13-23)22(19,3)11-9-20(18)21/h4-5,17-20H,6-12H2,1-3H3/t17-,18-,19-,20?,21-,22+/m0/s1
• InChIKey: HCTQIFCJBHHREQ-LMYYBNQLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5S,10R,11S,15S)-14-cyano-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-5-yl acetate
• IUPAC传统名: (2R,5S,10R,11S,15S)-14-cyano-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-5-yl acetate
• 别名: (3S,8R,10R,13S,14S)-17-cyano-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate

登记号

• PubChem SID: 162107471
• PubChem CID: 16394513

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7678616
• LogD (pH = 7.4): 3.7678616
• Log P: 3.7678616
• 摩尔折射率: 99.2123 cm^3
• 极化性: 38.45747 Å^3
• 极化表面积: 50.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true