(1R,2R,7R,10R,11R,14S,15R)-14-[(2S,6S)-6-methoxy-2,5,5-trimethyloxan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

• ChemBase编号: 305346
• 分子式: C31H52O3
• 平均质量: 472.74278
• 单一同位素质量: 472.39164552
• SMILES: C1C(=O)C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@H](CC2)[C@@]1(C)O[C@@H](C(CC1)(C)C)OC)C)C)C)(C)C
• Canonical SMILES: CO[C@H]1O[C@@](C)(CCC1(C)C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C
• InChI: InChI=1S/C31H52O3/c1-26(2)18-19-31(8,34-25(26)33-9)21-12-16-29(6)20(21)10-11-23-28(5)15-14-24(32)27(3,4)22(28)13-17-30(23,29)7/h20-23,25H,10-19H2,1-9H3/t20-,21+,22+,23-,25+,28+,29-,30-,31+/m1/s1
• InChIKey: AVUFEQKMVHVFSN-QQYBYBOWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,7R,10R,11R,14S,15R)-14-[(2S,6S)-6-methoxy-2,5,5-trimethyloxan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• IUPAC传统名: (1R,2R,7R,10R,11R,14S,15R)-14-[(2S,6S)-6-methoxy-2,5,5-trimethyloxan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• 别名: 20,24-Epoxy-24-methoxy- 23(24-25)abeo-dammaran-3-one

登记号

• CAS号: 1020074-97-8

理论计算性质

• Acid pKa: 19.96217
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.8251233
• LogD (pH = 7.4): 7.8251233
• Log P: 7.8251233
• 摩尔折射率: 137.8909 cm^3
• 极化性: 55.64547 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder