(1S,3R,13S,16R,17R,18S)-7,13,16,17-tetrahydroxy-2,2-dimethyl-10-oxapentacyclo[14.2.1.03,12.04,9.013,18]nonadeca-4,6,8,11-tetraen-14-one

• ChemBase编号: 128415
• 分子式: C20H22O6
• 平均质量: 358.38508
• 单一同位素质量: 358.14163842
• SMILES: O=C1C[C@@]2(O)[C@H](O)[C@@H]3[C@H](C2)C(C)(C)[C@@H]2c4ccc(O)cc4OC=C2[C@]13O
• Canonical SMILES: Oc1ccc2c(c1)OC=C1[C@@H]2C(C)(C)[C@@H]2[C@@H]3[C@@]1(O)C(=O)C[C@](C2)([C@@H]3O)O
• InChI: InChI=1S/C20H22O6/c1-18(2)11-6-19(24)7-14(22)20(25,16(11)17(19)23)12-8-26-13-5-9(21)3-4-10(13)15(12)18/h3-5,8,11,15-17,21,23-25H,6-7H2,1-2H3/t11-,15+,16?,17+,19+,20-/m0/s1
• InChIKey: RJKLDOLOCIQYFS-LGWSCOPASA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R,13S,16R,17R,18S)-7,13,16,17-tetrahydroxy-2,2-dimethyl-10-oxapentacyclo[14.2.1.0^3,^1^2.0^4,^9.0^1^3,^1^8]nonadeca-4,6,8,11-tetraen-14-one
• IUPAC传统名: miroestrol
• 别名: (+)-Miroestrol; Mirestrol; Miroestrol

登记号

• CAS号: 2618-41-9
• PubChem SID: 162222722
• PubChem CID: 165001
• 维基百科标题: Miroestrol

理论计算性质

• Acid pKa: 9.372821
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.43107027
• LogD (pH = 7.4): 0.42655748
• Log P: 0.4311281
• 摩尔折射率: 91.732 cm^3
• 极化性: 36.21987 Å^3
• 极化表面积: 107.22 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true