(2R,10R,14S,15S)-6-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate

• ChemBase编号: 119606
• 分子式: C21H29ClO3
• 平均质量: 364.90616
• 单一同位素质量: 364.18052247
• SMILES: [C@@]12(C(=C(C(=O)CC2)Cl)CC[C@@H]2C1CC[C@]1(C2CC[C@@H]1OC(=O)C)C)C
• Canonical SMILES: CC(=O)O[C@H]1CCC2[C@]1(C)CCC1[C@H]2CCC2=C(C(=O)CC[C@]12C)Cl
• InChI: InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14?,15?,18-,20+,21-/m0/s1
• InChIKey: XYGMEFJSKQEBTO-CGBFBNKDSA-N

名称和登记号

名称

• IUPAC标准名: (2R,10R,14S,15S)-6-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• IUPAC传统名: (2R,10R,14S,15S)-6-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• 别名: (8R,10R,13S,17S)-4-chloro-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate

登记号

• PubChem SID: 162107988
• PubChem CID: 16394602

理论计算性质

• Acid pKa: 19.309576
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.195501
• LogD (pH = 7.4): 4.195501
• Log P: 4.195501
• 摩尔折射率: 98.3726 cm^3
• 极化性: 38.935677 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds