(4R)-N-[3-(methylsulfanyl)phenyl]-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamide

• ChemBase编号: 226007
• 分子式: C31H47NO4S
• 平均质量: 529.77418
• 单一同位素质量: 529.32257999
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H]3O)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)Nc1cc(SC)ccc1)C)C
• Canonical SMILES: CSc1cccc(c1)NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C31H47NO4S/c1-18(8-11-28(36)32-20-6-5-7-22(16-20)37-4)23-9-10-24-29-25(17-27(35)31(23,24)3)30(2)13-12-21(33)14-19(30)15-26(29)34/h5-7,16,18-19,21,23-27,29,33-35H,8-15,17H2,1-4H3,(H,32,36)/t18-,19+,21-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1
• InChIKey: REDVXDHKVKRUMS-YVSOAZHJSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-[3-(methylsulfanyl)phenyl]-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide
• IUPAC传统名: (4R)-N-[3-(methylsulfanyl)phenyl]-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide

登记号

• PubChem SID: 164281917
• PubChem CID: 71691997

理论计算性质

• Acid pKa: 13.964934
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 4.545013
• LogD (pH = 7.4): 4.5450134
• Log P: 4.5450134
• 摩尔折射率: 151.8255 cm^3
• 极化性: 59.550484 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6
• 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