1-[(1R,2S,5S,6S,9R,11R,14S,15S,16S)-11,18-dihydroxy-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecan-2-yl]-2-hydroxyethan-1-one

• ChemBase编号: 178282
• 分子式: C21H32O5
• 平均质量: 364.47578
• 单一同位素质量: 364.22497412
• SMILES: C1[C@H](C[C@@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@]3(C[C@@H]1OC3O)[C@H](CC2)C(=O)CO)C)O
• Canonical SMILES: OCC(=O)[C@H]1CC[C@@H]2[C@@]31C[C@H](OC3O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O
• InChI: InChI=1S/C21H32O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h11-15,17-19,22-23,25H,2-10H2,1H3/t11-,12-,13+,14+,15-,17?,18-,19?,20+,21-/m1/s1
• InChIKey: JDEYOKPHRJVBQO-ZKJVGXHZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2S,5S,6S,9R,11R,14S,15S,16S)-11,18-dihydroxy-14-methyl-17-oxapentacyclo[14.2.1.0^1,^5.0^6,^1^5.0^9,^1^4]nonadecan-2-yl]-2-hydroxyethan-1-one
• IUPAC传统名: 1-[(1R,2S,5S,6S,9R,11R,14S,15S,16S)-11,18-dihydroxy-14-methyl-17-oxapentacyclo[14.2.1.0^1,^5.0^6,^1^5.0^9,^1^4]nonadecan-2-yl]-2-hydroxyethanone
• 别名: (3α,5β,11β)-11,18-Epoxy-3,18,21-trihydroxypregnan-20-one; 11β,18-Epoxy-3α,18,21-Τrihydroxy-5β-pregnan-20-one; 3α,5β-Tetrahydro-aldosterone; Tetrahydroaldosterone; Tetrahydro Aldosterone

登记号

• CAS号: 13489-75-3
• PubChem SID: 164234192
• PubChem CID: 122135

理论计算性质

• Acid pKa: 11.9127035
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3776333
• LogD (pH = 7.4): 1.3776202
• Log P: 1.3776336
• 摩尔折射率: 95.4959 cm^3
• 极化性: 38.424374 Å^3
• 极化表面积: 86.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T293000

A metabolite of Aldosterone (A514700).

参考文献

• Lim, P., et al.: Lancet, 353, 40 (1999)
• Dluhy, R., et al.: J. Clin. Endocrin. Metab., 45, 141 (1999)