(1'R,2S,2'S,3'S,5'S,7'S,10'S,11'R,18'S)-18'-(hydroxymethyl)-7',11'-dimethylspiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadecan]-15'-ene-5,14'-dione

• ChemBase编号: 170810
• 分子式: C24H32O4
• 平均质量: 384.50848
• 单一同位素质量: 384.2300595
• SMILES: C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H]([C@H](C2)CO)[C@H]2[C@](CC1)([C@@]1([C@@H]3[C@H]2C3)CCC(=O)O1)C)C
• Canonical SMILES: OC[C@H]1CC2=CC(=O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1[C@@H]3C[C@@H]3[C@]3([C@]1(CC2)C)CCC(=O)O3)C
• InChI: InChI=1S/C24H32O4/c1-22-6-3-15(26)10-14(22)9-13(12-25)20-17(22)4-7-23(2)21(20)16-11-18(16)24(23)8-5-19(27)28-24/h10,13,16-18,20-21,25H,3-9,11-12H2,1-2H3/t13-,16-,17+,18+,20-,21+,22+,23+,24+/m1/s1
• InChIKey: SHFCXGNTMGPRSS-MQSRJSRPSA-N

名称和登记号

名称

• IUPAC标准名: (1'R,2S,2'S,3'S,5'S,7'S,10'S,11'R,18'S)-18'-(hydroxymethyl)-7',11'-dimethylspiro[oxolane-2,6'-pentacyclo[8.8.0.0^2,^7.0^3,^5.0^1^1,^1^6]octadecan]-15'-ene-5,14'-dione
• IUPAC传统名: (1'R,2S,2'S,3'S,5'S,7'S,10'S,11'R,18'S)-18'-(hydroxymethyl)-7',11'-dimethylspiro[oxolane-2,6'-pentacyclo[8.8.0.0^2,^7.0^3,^5.0^1^1,^1^6]octadecan]-15'-ene-5,14'-dione
• 别名: 7β-(Hydroxymethyl)-15β,16β-methylene-3-oxo-17α-pregn-4-ene-21,17-carbolactone; 7β-Hydroxymethyl Drospirenone

登记号

• PubChem SID: 164226720
• PubChem CID: 71749144

理论计算性质

• 摩尔折射率: 105.3835 cm^3
• 极化性: 41.78228 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 17.994057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.629312
• LogD (pH = 7.4): 2.629312
• Log P: 2.629312

详细说明

Toronto Research Chemicals - H946850

Drospirenone (D689500) impurity.