(1'S,2S,2'R,10'R,11'S,15'S)-4-(2-iodoacetyl)-2',5,5,15'-tetramethylspiro[1,4-oxazolidine-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6'-en-5'-one

• ChemBase编号: 191531
• 分子式: C25H36INO3
• 平均质量: 525.46271
• 单一同位素质量: 525.17399202
• SMILES: N1(C(O[C@@]2([C@@]3([C@H]([C@H]4[C@@H]([C@@]5(C(=CC(=O)CC5)CC4)C)CC3)CC2)C)C1)(C)C)C(=O)CI
• Canonical SMILES: ICC(=O)N1C[C@]2(OC1(C)C)CC[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CCC1=CC(=O)CC[C@]21C
• InChI: InChI=1S/C25H36INO3/c1-22(2)27(21(29)14-26)15-25(30-22)12-9-20-18-6-5-16-13-17(28)7-10-23(16,3)19(18)8-11-24(20,25)4/h13,18-20H,5-12,14-15H2,1-4H3/t18-,19+,20+,23+,24+,25-/m1/s1
• InChIKey: AHMCITDLGPUKFA-KTEOLQIHSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2S,2'R,10'R,11'S,15'S)-4-(2-iodoacetyl)-2',5,5,15'-tetramethylspiro[1,4-oxazolidine-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-en-5'-one
• IUPAC传统名: (1'S,2S,2'R,10'R,11'S,15'S)-4-(2-iodoacetyl)-2',5,5,15'-tetramethylspiro[1,4-oxazolidine-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-en-5'-one

登记号

• PubChem SID: 164247441
• PubChem CID: 16397677

理论计算性质

• Acid pKa: 19.086725
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.53959
• LogD (pH = 7.4): 4.53959
• Log P: 4.53959
• 摩尔折射率: 127.1493 cm^3
• 极化性: 49.76496 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 1
• 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