(1R,2R,4R,5R,10R,11S,14S,15S,16S,18S,19S)-5-hydroxy-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-15,2'-oxolane]-5'-one

• ChemBase编号: 165839
• 分子式: C24H34O3
• 平均质量: 370.52496
• 单一同位素质量: 370.25079495
• SMILES: C1CC[C@@]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)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@]1([C@]2(C)CCCC1)O
• InChI: InChI=1S/C24H34O3/c1-21-7-3-4-8-23(21,26)16-11-13(16)19-15(21)5-9-22(2)20(19)14-12-17(14)24(22)10-6-18(25)27-24/h13-17,19-20,26H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,19+,20-,21+,22-,23+,24-/m0/s1
• InChIKey: UHNJFKWDKXQBLU-DHHRPGCOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R,5R,10R,11S,14S,15S,16S,18S,19S)-5-hydroxy-10,14-dimethylspiro[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]-5'-one
• IUPAC传统名: (1R,2R,4R,5R,10R,11S,14S,15S,16S,18S,19S)-5-hydroxy-10,14-dimethylspiro[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]-5'-one
• 别名: 6β,7β:15β,16β-Dimethylene-5β-hydroxy-17α-pregnane-21,17-carbolactone; (2'S,5R,6R,7R,8R,9S,10R,13S,14S,15S,16S)-octadecahydro-5-hydroxy-10,13-dimethylspiro[17H-dicyclopropa[6,7:15,16]cyclopenta[a]phenanthrene-17,2'(5'H)-furan]-5'(2H)-one; Drospirenone Impurity J; 3-Deoxo-4,5-dihydro-5β-hydroxy Drospirenone

登记号

• PubChem SID: 162259972
• PubChem CID: 71315418

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5104663
• LogD (pH = 7.4): 3.5104673
• Log P: 3.5104673
• 摩尔折射率: 101.6602 cm^3
• 极化性: 41.215187 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 - D231600

An impurity of the synthetic progestogen Drospirenone (D689500).