(1'R,2S,2'R,4'R,10'R,11'S,14'S,17'R,18'S)-10',14',17'-trimethylspiro[oxolane-2,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadecan]-5'-ene-5,7'-dione

• ChemBase编号: 173615
• 分子式: C24H32O3
• 平均质量: 368.50908
• 单一同位素质量: 368.23514488
• SMILES: C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H]([C@@H]3[C@H]2C3)[C@H]2[C@](CC1)([C@@]1(C[C@H]2C)CCC(=O)O1)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@H](C)C[C@]12CCC(=O)O1)C)C
• InChI: InChI=1S/C24H32O3/c1-13-12-24(9-6-19(26)27-24)23(3)8-5-17-20(21(13)23)16-11-15(16)18-10-14(25)4-7-22(17,18)2/h10,13,15-17,20-21H,4-9,11-12H2,1-3H3/t13-,15-,16+,17+,20-,21+,22-,23+,24+/m1/s1
• InChIKey: OPJMMVKNVVVTQN-YZMGRBNRSA-N

名称和登记号

名称

• IUPAC标准名: (1'R,2S,2'R,4'R,10'R,11'S,14'S,17'R,18'S)-10',14',17'-trimethylspiro[oxolane-2,15'-pentacyclo[9.7.0.0^2,^4.0^5,^1^0.0^1^4,^1^8]octadecan]-5'-ene-5,7'-dione
• IUPAC传统名: (1'R,2S,2'R,4'R,10'R,11'S,14'S,17'R,18'S)-10',14',17'-trimethylspiro[oxolane-2,15'-pentacyclo[9.7.0.0^2,^4.0^5,^1^0.0^1^4,^1^8]octadecan]-5'-ene-5,7'-dione
• 别名: 15β-Methyl-6β,7β-methylene-3-oxo-17α-pregn-4-ene-21,17-carbolactone; 17-Hydroxy-15β-methyl-6β,7β-methylene-3-oxo-17α-pregn-4-ene-21-carboxylic Acid, γ-Lactone; Drospirenone Impurity F; 15β-Methyl Drospirenone

登记号

• PubChem SID: 164229525
• PubChem CID: 71750299

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.910083
• LogD (pH = 7.4): 3.910083
• Log P: 3.910083
• 摩尔折射率: 103.6088 cm^3
• 极化性: 41.15422 Å^3
• 极化表面积: 43.37 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 - M303850

An impurity of the synthetic progestogen Drospirenone (D689500).