(1S,10R,11S,14S,15S)-5,14-bis(methoxymethoxy)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-4-ol

• ChemBase编号: 170292
• 分子式: C22H32O5
• 平均质量: 376.48648
• 单一同位素质量: 376.22497412
• SMILES: c1c(c(cc2c1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)OCOC)C)OCOC)O
• Canonical SMILES: COCO[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(O)c(c2)OCOC
• InChI: InChI=1S/C22H32O5/c1-22-9-8-15-16(18(22)6-7-21(22)27-13-25-3)5-4-14-10-20(26-12-24-2)19(23)11-17(14)15/h10-11,15-16,18,21,23H,4-9,12-13H2,1-3H3/t15-,16+,18-,21-,22-/m0/s1
• InChIKey: XXXVHIQGIYOGRK-HIFDQRORSA-N

名称和登记号

名称

• IUPAC标准名: (1S,10R,11S,14S,15S)-5,14-bis(methoxymethoxy)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-4-ol
• IUPAC传统名: (1S,10R,11S,14S,15S)-5,14-bis(methoxymethoxy)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-4-ol
• 别名: (17β)-3,17-Bis(methoxymethoxy)estra-1,3,5(10)-trien-2-ol; 2-Hydroxy-3,17β-O-bis(methoxymethyl)estradiol

登记号

• CAS号: 217792-89-7
• PubChem SID: 164226202
• PubChem CID: 10523585

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): 4.3571987
• LogD (pH = 7.4): 4.3565125
• Log P: 4.3572073
• 摩尔折射率: 102.8251 cm^3
• 极化性: 40.816147 Å^3
• 极化表面积: 57.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.19277
• 质子受体: 5

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Pale Yellowish Oil