(2R,10R,15S)-5-methoxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-5,7-dien-14-one

• ChemBase编号: 119026
• 分子式: C20H28O2
• 平均质量: 300.43512
• 单一同位素质量: 300.20893014
• SMILES: [C@@]12(C(=CC[C@@H]3C1CC[C@]1(C3CCC1=O)C)C=C(CC2)OC)C
• Canonical SMILES: COC1=CC2=CC[C@@H]3C([C@]2(CC1)C)CC[C@]1(C3CCC1=O)C
• InChI: InChI=1S/C20H28O2/c1-19-10-8-14(22-3)12-13(19)4-5-15-16-6-7-18(21)20(16,2)11-9-17(15)19/h4,12,15-17H,5-11H2,1-3H3/t15-,16?,17?,19-,20-/m0/s1
• InChIKey: WSIQEGIPGPEMTC-ZVWUZSKRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,10R,15S)-5-methoxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-one
• IUPAC传统名: (2R,10R,15S)-5-methoxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-one
• 别名: (8R,10R,13S)-3-methoxy-10,13-dimethyl-7,8,9,10,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17(2H)-one

登记号

• PubChem SID: 162107771
• PubChem CID: 16394488

理论计算性质

• Acid pKa: 19.9577
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.672575
• LogD (pH = 7.4): 3.672575
• Log P: 3.672575
• 摩尔折射率: 90.9035 cm^3
• 极化性: 34.93832 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 1
• 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