(2S,14S,15S)-14-hydroxy-2,15-dimethyl-14-propyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

• ChemBase编号: 184816
• 分子式: C22H36O2
• 平均质量: 332.52004
• 单一同位素质量: 332.27153039
• SMILES: [C@@]12(C(C3C([C@@]4(C(CC(=O)CC4)CC3)C)CC2)CC[C@@]1(O)CCC)C
• Canonical SMILES: CCC[C@]1(O)CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)CCC(=O)C2
• InChI: InChI=1S/C22H36O2/c1-4-10-22(24)13-9-19-17-6-5-15-14-16(23)7-11-20(15,2)18(17)8-12-21(19,22)3/h15,17-19,24H,4-14H2,1-3H3/t15?,17?,18?,19?,20-,21-,22-/m0/s1
• InChIKey: XTSCVFJBNHHMKD-LIDONVJSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,14S,15S)-14-hydroxy-2,15-dimethyl-14-propyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• IUPAC传统名: (2S,14S,15S)-14-hydroxy-2,15-dimethyl-14-propyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one

登记号

• PubChem SID: 164240726
• PubChem CID: 16396091

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6589246
• LogD (pH = 7.4): 4.6589255
• Log P: 4.6589255
• 摩尔折射率: 97.3663 cm^3
• 极化性: 39.03014 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds