(2R,2'R,15'S)-5'-methoxy-2',15'-dimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-5',7'-dien-17'-one

• ChemBase编号: 181950
• 分子式: C21H28O3
• 平均质量: 328.44522
• 单一同位素质量: 328.20384476
• SMILES: [C@]12([C@]3(OC3)CCC1C1C([C@@]3(C(=CC1)C=C(CC3)OC)C)C(=O)C2)C
• Canonical SMILES: COC1=CC2=CCC3C([C@]2(CC1)C)C(=O)C[C@]1(C3CC[C@@]21CO2)C
• InChI: InChI=1S/C21H28O3/c1-19-8-6-14(23-3)10-13(19)4-5-15-16-7-9-21(12-24-21)20(16,2)11-17(22)18(15)19/h4,10,15-16,18H,5-9,11-12H2,1-3H3/t15?,16?,18?,19-,20-,21-/m0/s1
• InChIKey: AKWAWNXESMOSLR-SSALKEIKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,2'R,15'S)-5'-methoxy-2',15'-dimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-5',7'-dien-17'-one
• IUPAC传统名: (2R,2'R,15'S)-5'-methoxy-2',15'-dimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-5',7'-dien-17'-one

登记号

• PubChem SID: 164237860
• PubChem CID: 16395326

理论计算性质

• Acid pKa: 18.901773
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.581167
• LogD (pH = 7.4): 2.581167
• Log P: 2.581167
• 摩尔折射率: 95.0649 cm^3
• 极化性: 36.735878 Å^3
• 极化表面积: 38.83 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