(1S,2S,7S,11S,14S,15S)-14-hydroxy-2,14,15-trimethyl-4-oxatetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-one

• ChemBase编号: 175959
• 分子式: C19H28O3
• 平均质量: 304.42382
• 单一同位素质量: 304.20384476
• SMILES: O1C(=O)C[C@H]2[C@](C1)([C@@H]1C(=CC2)[C@H]2[C@](CC1)([C@](CC2)(O)C)C)C
• Canonical SMILES: O=C1OC[C@]2([C@H](C1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C19H28O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h5,12,14-15,21H,4,6-11H2,1-3H3/t12-,14-,15-,17-,18-,19-/m0/s1
• InChIKey: RINDDQBMPABEIP-ZKTHPVAPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,7S,11S,14S,15S)-14-hydroxy-2,14,15-trimethyl-4-oxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-one
• IUPAC传统名: (1S,2S,7S,11S,14S,15S)-14-hydroxy-2,14,15-trimethyl-4-oxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-one
• 别名: 17β-Hydroxy-17-methyl-2-oxa-5α-androst-7-en-3-one; Oxandrolone USP Impurity A; 7,8-Dehydro-Oxandrolone; Δ7-Oxandrolone

登记号

• PubChem SID: 164231869
• PubChem CID: 71751355

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5480876
• LogD (pH = 7.4): 2.548088
• Log P: 2.548088
• 摩尔折射率: 85.599 cm^3
• 极化性: 33.950634 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - O845070

Δ7-Oxandrolone is an impurity of the anabolic steroid Oxandrolone (O845050).