(1'S,2R,2'R,10'R,11'S,15'S)-5'-ethoxy-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-5',7'-dien-5-one

• ChemBase编号: 119335
• 分子式: C24H34O3
• 平均质量: 370.52496
• 单一同位素质量: 370.25079495
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@@]1([C@@]4(OC(=O)CC4)CC[C@@H]31)C)C=C(CC2)OCC)C
• Canonical SMILES: CCOC1=CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CC[C@]21CCC(=O)O2)C
• InChI: InChI=1S/C24H34O3/c1-4-26-17-7-11-22(2)16(15-17)5-6-18-19(22)8-12-23(3)20(18)9-13-24(23)14-10-21(25)27-24/h5,15,18-20H,4,6-14H2,1-3H3/t18-,19+,20+,22+,23+,24-/m1/s1
• InChIKey: PFOMZLRVGKNKCE-PXFMPXEPSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2R,2'R,10'R,11'S,15'S)-5'-ethoxy-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-5',7'-dien-5-one
• IUPAC传统名: (1'S,2R,2'R,10'R,11'S,15'S)-5'-ethoxy-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-5',7'-dien-5-one
• 别名: (2'R,8R,9S,10R,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,7,8,9,10,11,12,13,14,15,16-dodecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-5'(4'H)-one

登记号

• PubChem SID: 162107527
• PubChem CID: 102303

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.057752
• LogD (pH = 7.4): 4.057752
• Log P: 4.057752
• 摩尔折射率: 108.4108 cm^3
• 极化性: 42.262478 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true