(1R,2S,4R,5S,10S,11S,14S,15S,16S,18S,19S)-10,14-dimethyl-5'-oxospiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-15,2'-oxolane]-7-yloxidanesulfonic acid

• ChemBase编号: 167563
• 分子式: C24H34O6S
• 平均质量: 450.58816
• 单一同位素质量: 450.20760981
• SMILES: C1C(C[C@@H]2[C@](C1)([C@@H]1[C@@H]([C@@H]3[C@H]2C3)[C@H]2[C@](CC1)([C@@]1([C@@H]3[C@H]2C3)CCC(=O)O1)C)C)OS(=O)(=O)O
• Canonical SMILES: O=C1CC[C@]2(O1)[C@H]1C[C@H]1[C@@H]1[C@]2(C)CC[C@H]2[C@H]1[C@H]1C[C@H]1[C@H]1[C@]2(C)CCC(C1)OS(=O)(=O)O
• InChI: InChI=1S/C24H34O6S/c1-22-6-3-12(30-31(26,27)28)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(25)29-24/h12-18,20-21H,3-11H2,1-2H3,(H,26,27,28)/t12?,13-,14+,15-,16+,17+,18+,20-,21+,22-,23+,24+/m1/s1
• InChIKey: KQESAGAIEQFHRL-YHLRZBGRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4R,5S,10S,11S,14S,15S,16S,18S,19S)-10,14-dimethyl-5'-oxospiro[hexacyclo[9.8.0.0^2,^4.0^5,^1^0.0^1^4,^1^9.0^1^6,^1^8]nonadecane-15,2'-oxolane]-7-yloxidanesulfonic acid
• IUPAC传统名: (1R,2S,4R,5S,10S,11S,14S,15S,16S,18S,19S)-10,14-dimethyl-5'-oxospiro[hexacyclo[9.8.0.0^2,^4.0^5,^1^0.0^1^4,^1^9.0^1^6,^1^8]nonadecane-15,2'-oxolane]-7-yloxidanesulfonic acid
• 别名: 4,5-Dihydro Drospirenone 3-Sulfate(α/β-Mixture)

登记号

• PubChem SID: 162261696
• PubChem CID: 71316151

理论计算性质

• Acid pKa: -1.3637755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88369596
• LogD (pH = 7.4): 0.8836821
• Log P: 3.2600806
• 摩尔折射率: 111.8704 cm^3
• 极化性: 45.982307 Å^3
• 极化表面积: 89.9 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 - D448880

Drospirenone derivative.