(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-5-en-7-ol

• ChemBase编号: 129570
• 分子式: C27H43NO
• 平均质量: 397.63642
• 单一同位素质量: 397.334465
• SMILES: C[C@@H]1CN2[C@H]3C[C@H]4[C@@H]5CCC6=C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@H](C)[C@H]2CC1
• Canonical SMILES: C[C@H]1CC[C@H]2N(C1)[C@H]1C[C@@H]3[C@]([C@H]1[C@@H]2C)(C)CC[C@H]1[C@H]3CCC2=C[C@H](CC[C@]12C)O
• InChI: InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h13,16-17,19-25,29H,5-12,14-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1
• InChIKey: QUWNEFUTLSJCBF-OQFNDJACSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^2,^1^1.0^5,^1^0.0^1^5,^2^3.0^1^7,^2^2]tetracos-5-en-7-ol
• IUPAC传统名: (1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^2,^1^1.0^5,^1^0.0^1^5,^2^3.0^1^7,^2^2]tetracos-5-en-7-ol
• 别名: Solatubin; Solatubine; Solanid-5-en-3beta-ol, Solanid-5-en-3-beta-ol; Solanidine

登记号

• PubChem SID: 162223860
• PubChem CID: 65727; 71308274
• 维基百科标题: Solanidine

理论计算性质

• Acid pKa: 17.504416
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5372084
• LogD (pH = 7.4): 1.5495156
• Log P: 5.0384426
• 摩尔折射率: 120.7034 cm^3
• 极化性: 48.022552 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false