(2S,3S,5S,7S,10S,11R,14S,18R)-18-hydroxy-7,11-dimethyl-6-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-14-yl 2,2-dimethylpropanoate

• ChemBase编号: 170800
• 分子式: C25H36O4
• 平均质量: 400.55094
• 单一同位素质量: 400.26135963
• SMILES: C1[C@@H](CC2=C[C@@H](C3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3[C@H]2[C@@H](C1=O)C2)C)O)OC(=O)C(C)(C)C
• Canonical SMILES: O[C@H]1C=C2C[C@H](CC[C@@]2([C@@H]2C1[C@@H]1[C@@H]3C[C@@H]3C(=O)[C@]1(CC2)C)C)OC(=O)C(C)(C)C
• InChI: InChI=1S/C25H36O4/c1-23(2,3)22(28)29-14-6-8-24(4)13(10-14)11-18(26)19-17(24)7-9-25(5)20(19)15-12-16(15)21(25)27/h11,14-20,26H,6-10,12H2,1-5H3/t14-,15+,16-,17-,18-,19?,20-,24-,25-/m0/s1
• InChIKey: MLROWSBVFNKEEF-UZXCHYPJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,5S,7S,10S,11R,14S,18R)-18-hydroxy-7,11-dimethyl-6-oxopentacyclo[8.8.0.0^2,^7.0^3,^5.0^1^1,^1^6]octadec-16-en-14-yl 2,2-dimethylpropanoate
• IUPAC传统名: (2S,3S,5S,7S,10S,11R,14S,18R)-18-hydroxy-7,11-dimethyl-6-oxopentacyclo[8.8.0.0^2,^7.0^3,^5.0^1^1,^1^6]octadec-16-en-14-yl 2,2-dimethylpropanoate
• 别名: 7β-Hydroxy-15β,16β-methylene-3β-pivaloyloxy-5-androsten-17-one; (3β,7β,15α,16α)-3-(2,2-Dimethyl-1-oxopropoxy)-15,16-dihydro-7-hydroxy-3'H-cycloprop[15,16]androsta-5,15-dien-17-one

登记号

• CAS号: 82543-09-7
• PubChem SID: 164226710
• PubChem CID: 71749138

理论计算性质

• Acid pKa: 19.308592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.37122
• LogD (pH = 7.4): 4.3712206
• Log P: 4.3712206
• 摩尔折射率: 111.6712 cm^3
• 极化性: 44.34683 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Off-White Crystalline Solid
• 熔点: 226-232°C

详细说明

Toronto Research Chemicals - H946725

Drospirenone intermediate.