(1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl decanoate

• ChemBase编号: 168253
• 分子式: C29H44O3
• 平均质量: 440.65786
• 单一同位素质量: 440.32904527
• SMILES: c1cc(cc2c1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)OC(=O)CCCCCCCCC)C)OC
• Canonical SMILES: CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC
• InChI: InChI=1S/C29H44O3/c1-4-5-6-7-8-9-10-11-28(30)32-27-17-16-26-25-14-12-21-20-22(31-3)13-15-23(21)24(25)18-19-29(26,27)2/h13,15,20,24-27H,4-12,14,16-19H2,1-3H3/t24-,25-,26+,27+,29+/m1/s1
• InChIKey: XXXNFLRIRGXPDQ-GVGNIZHQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl decanoate
• IUPAC传统名: (1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl decanoate
• 别名: 17-O-Decanoyl-3,17β-estradiol-3-methylether; 3,17β-Estradiol-3-methylether-17-decanoate

登记号

• CAS号: 1042947-85-2
• PubChem SID: 162262385
• PubChem CID: 46781510

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 8.145038
• LogD (pH = 7.4): 8.145038
• Log P: 8.145038
• 摩尔折射率: 130.3724 cm^3
• 极化性: 51.79696 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ether; Ethyl Acetate; Methanol
• 外观: Colourless Oil