(4R)-N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-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]pentanamide

• ChemBase编号: 226387
• 分子式: C32H48ClNO3S
• 平均质量: 562.24642
• 单一同位素质量: 561.30434308
• 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)NCCSc1ccc(Cl)cc1)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)NCCSc1ccc(cc1)Cl)C)C)C
• InChI: InChI=1S/C32H48ClNO3S/c1-20(4-13-30(37)34-16-17-38-24-8-6-22(33)7-9-24)26-11-12-27-25-10-5-21-18-23(35)14-15-31(21,2)28(25)19-29(36)32(26,27)3/h6-9,20-21,23,25-29,35-36H,4-5,10-19H2,1-3H3,(H,34,37)/t20-,21-,23-,25+,26-,27+,28+,29+,31+,32-/m1/s1
• InChIKey: PCJFQDNEWDAOOX-WIHWWKEVSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-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]pentanamide
• IUPAC传统名: (4R)-N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-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]pentanamide

登记号

• PubChem SID: 164282297
• PubChem CID: 71692329

理论计算性质

• Acid pKa: 15.202735
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 5.9822884
• LogD (pH = 7.4): 5.98229
• Log P: 5.98229
• 摩尔折射率: 157.7716 cm^3
• 极化性: 62.646206 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 8
• 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