(6S,9S,10S,11S,14S,23R,24S)-19,19,20-trichloro-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-10-ol

• ChemBase编号: 182305
• 分子式: C27H42Cl3NO
• 平均质量: 502.98748
• 单一同位素质量: 501.23319801
• SMILES: [C@]12([C@@H]3C([C@H]4C(C5[C@@H]([C@@]([C@H]6N(C5)C[C@H](CC6)C)(O)C)CC4)C3)CCC1C(C(CC2)Cl)(Cl)Cl)C
• Canonical SMILES: C[C@H]1CC[C@@H]2N(C1)CC1[C@@H]([C@]2(C)O)CC[C@@H]2C1C[C@H]1C2CCC2[C@]1(C)CCC(C2(Cl)Cl)Cl
• InChI: InChI=1S/C27H42Cl3NO/c1-15-4-9-24-26(3,32)20-7-5-16-17-6-8-22-25(2,11-10-23(28)27(22,29)30)21(17)12-18(16)19(20)14-31(24)13-15/h15-24,32H,4-14H2,1-3H3/t15-,16-,17?,18?,19?,20-,21-,22?,23?,24-,25+,26-/m0/s1
• InChIKey: ODWXWMUBXIPATR-PBSUIKHASA-N

名称和登记号

名称

• IUPAC标准名: (6S,9S,10S,11S,14S,23R,24S)-19,19,20-trichloro-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^2,^1^1.0^4,^9.0^1^5,^2^4.0^1^8,^2^3]pentacosan-10-ol
• IUPAC传统名: (6S,9S,10S,11S,14S,23R,24S)-19,19,20-trichloro-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^2,^1^1.0^4,^9.0^1^5,^2^4.0^1^8,^2^3]pentacosan-10-ol

登记号

• PubChem SID: 164238215
• PubChem CID: 16395412

理论计算性质

• Acid pKa: 14.198716
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0953732
• LogD (pH = 7.4): 3.5884025
• Log P: 6.5849037
• 摩尔折射率: 134.7244 cm^3
• 极化性: 53.711388 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds