(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-1-(thiomorpholin-4-yl)pentan-1-one

• ChemBase编号: 225873
• 分子式: C28H47NO3S
• 平均质量: 477.74268
• 单一同位素质量: 477.32766537
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)N1CCSCC1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N1CCSCC1)C)C)C
• InChI: InChI=1S/C28H47NO3S/c1-18(4-9-26(32)29-12-14-33-15-13-29)22-7-8-23-21-6-5-19-16-20(30)10-11-27(19,2)24(21)17-25(31)28(22,23)3/h18-25,30-31H,4-17H2,1-3H3/t18-,19-,20-,21+,22-,23+,24+,25+,27+,28-/m1/s1
• InChIKey: FKQXRNWHPITKMH-BJICXTOASA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-1-(thiomorpholin-4-yl)pentan-1-one
• IUPAC传统名: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-1-(thiomorpholin-4-yl)pentan-1-one

登记号

• PubChem SID: 164281783
• PubChem CID: 71691886

理论计算性质

• Acid pKa: 18.296396
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.792824
• LogD (pH = 7.4): 3.7928276
• Log P: 3.7928276
• 摩尔折射率: 136.1725 cm^3
• 极化性: 54.163364 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds