(1S,3S,8R,11S,12S,14S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one

• ChemBase编号: 304595
• 分子式: C26H41NO2
• 平均质量: 399.60924
• 单一同位素质量: 399.31372956
• SMILES: C1=C[C@@]23[C@H](C(C1=O)(C)C)CC[C@@H]1[C@]2(CC[C@]2([C@]1(C[C@@H]([C@@H]2[C@@H](N(C)C)C)O)C)C)C3
• Canonical SMILES: CN([C@H]([C@H]1[C@@H](O)C[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)C=CC(=O)C2(C)C)C)C)C
• InChI: InChI=1S/C26H41NO2/c1-16(27(6)7)21-17(28)14-24(5)19-9-8-18-22(2,3)20(29)10-11-25(18)15-26(19,25)13-12-23(21,24)4/h10-11,16-19,21,28H,8-9,12-15H2,1-7H3/t16-,17-,18-,19-,21-,23+,24-,25+,26-/m0/s1
• InChIKey: NZZQZWQHKWTQRO-YKKKOGGMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3S,8R,11S,12S,14S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadec-4-en-6-one
• IUPAC传统名: (1S,3S,8R,11S,12S,14S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadec-4-en-6-one
• 别名: Buxbodine B

登记号

• CAS号: 390362-51-3

理论计算性质

• Acid pKa: 14.865475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.70603216
• LogD (pH = 7.4): 1.7981267
• Log P: 4.1391463
• 摩尔折射率: 118.92 cm^3
• 极化性: 46.95953 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Cryst.