(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]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide

• ChemBase编号: 226167
• 分子式: C31H48N2O3S
• 平均质量: 528.78942
• 单一同位素质量: 528.33856441
• SMILES: c1(nc2c(s1)CCCC2)NC(=O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](CC4)O)C)C[C@@H]2O)CC1)C)C
• Canonical SMILES: O=C(Nc1nc2c(s1)CCCC2)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C31H48N2O3S/c1-18(8-13-28(36)33-29-32-25-6-4-5-7-26(25)37-29)22-11-12-23-21-10-9-19-16-20(34)14-15-30(19,2)24(21)17-27(35)31(22,23)3/h18-24,27,34-35H,4-17H2,1-3H3,(H,32,33,36)/t18-,19-,20-,21+,22-,23+,24+,27+,30+,31-/m1/s1
• InChIKey: FOIQFPAUTBOFQV-JURVNPNNSA-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]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide
• 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]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide

登记号

• PubChem SID: 164282077
• PubChem CID: 71692136

理论计算性质

• Acid pKa: 10.867436
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 6.0272093
• LogD (pH = 7.4): 6.027073
• Log P: 6.0272136
• 摩尔折射率: 149.1523 cm^3
• 极化性: 58.310402 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5
• 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