(1S,10R,11S,14S,15S)-5-methoxy-15-methyl-14-(oxan-2-yloxy)(9,9-2H2)tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-8-one

• ChemBase编号: 173868
• 分子式: C24H32O4
• 平均质量: 384.50848
• 单一同位素质量: 384.2300595
• SMILES: c1c(cc2c(c1)[C@@H]1[C@@H](CC2=O)[C@H]2[C@](CC1)([C@H](CC2)OC1OCCCC1)C)OC
• Canonical SMILES: COc1ccc2c(c1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC1CCCCO1)C
• InChI: InChI=1S/C24H32O4/c1-24-11-10-17-16-7-6-15(26-2)13-19(16)21(25)14-18(17)20(24)8-9-22(24)28-23-5-3-4-12-27-23/h6-7,13,17-18,20,22-23H,3-5,8-12,14H2,1-2H3/t17-,18-,20+,22+,23?,24+/m1/s1
• InChIKey: XTZUNKVZLDGOEJ-ZTLVKAOKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,10R,11S,14S,15S)-5-methoxy-15-methyl-14-(oxan-2-yloxy)(9,9-^2H₂)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-8-one
• IUPAC传统名: (1S,10R,11S,14S,15S)-5-methoxy-15-methyl-14-(oxan-2-yloxy)(9,9-^2H₂)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-8-one
• 别名: 3-Methoxy-17β-(tetrahydropyranyloxy)estra-1,3,5(10)-trien-6-one-d2; (17β)-3-Methoxy-17-[(tetrahydro-2H-pyran-2-yl)oxy]estra-1,3,5(10)-trien-6-one-d2; 3-O-Methyl 6-Keto 17β-Estradiol-d2 17-O-Tetrahydropyran

登记号

• PubChem SID: 164229778
• PubChem CID: 71750410

理论计算性质

• Acid pKa: 16.452932
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.290714
• LogD (pH = 7.4): 4.290714
• Log P: 4.290714
• 摩尔折射率: 107.9582 cm^3
• 极化性: 42.670963 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: White Solid

详细说明

Toronto Research Chemicals - M315067

Protected, labelled Estradiol metabolite.