1-[(1R,2S,4R,9S,10S,13S,14R,17S)-17-hydroxy-10,14-dimethylpentacyclo[11.8.0.02,10.04,9.014,19]henicosa-6,19-dien-9-yl]ethan-1-one

• ChemBase编号: 206395
• 分子式: C25H36O2
• 平均质量: 368.55214
• 单一同位素质量: 368.27153039
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@H](CC4)O)C)CC2)C[C@@H]2[C@@]1(C(=O)C)CC=CC2)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@@H]3[C@]2(CC=CC3)C(=O)C)C)C1)C
• InChI: InChI=1S/C25H36O2/c1-16(26)25-11-5-4-6-18(25)15-22-20-8-7-17-14-19(27)9-12-23(17,2)21(20)10-13-24(22,25)3/h4-5,7,18-22,27H,6,8-15H2,1-3H3/t18-,19+,20-,21+,22+,23+,24+,25+/m1/s1
• InChIKey: HVHYRVHDTSSVNF-UPMLCCBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2S,4R,9S,10S,13S,14R,17S)-17-hydroxy-10,14-dimethylpentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^4,^1^9]henicosa-6,19-dien-9-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,2S,4R,9S,10S,13S,14R,17S)-17-hydroxy-10,14-dimethylpentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^4,^1^9]henicosa-6,19-dien-9-yl]ethanone

登记号

• PubChem SID: 164262305
• PubChem CID: 11876115

理论计算性质

• Acid pKa: 18.20429
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4878817
• LogD (pH = 7.4): 4.4878817
• Log P: 4.4878817
• 摩尔折射率: 111.3227 cm^3
• 极化性: 43.35256 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds