2-[(2S,7S,10R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-oxoethyl acetate

• ChemBase编号: 180906
• 分子式: C23H34O5
• 平均质量: 390.51306
• 单一同位素质量: 390.24062419
• SMILES: [C@]12([C@@](C(=O)COC(=O)C)(CCC1[C@H]1C([C@@]3([C@H](CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C1CC[C@]2([C@H](C1)CC[C@@H]1C2CC[C@]2(C1CC[C@]2(O)C(=O)COC(=O)C)C)C
• InChI: InChI=1S/C23H34O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h15,17-19,27H,4-13H2,1-3H3/t15-,17+,18?,19?,21-,22-,23-/m0/s1
• InChIKey: SDSTWQKFZBIDEK-BHKKEZKTSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,7S,10R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl acetate
• IUPAC传统名: 2-[(2S,7S,10R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl acetate

登记号

• PubChem SID: 164236816
• PubChem CID: 16395081

理论计算性质

• Acid pKa: 12.616943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.070891
• LogD (pH = 7.4): 3.0708883
• Log P: 3.070891
• 摩尔折射率: 104.1323 cm^3
• 极化性: 41.72892 Å^3
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 4
• 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