(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide

• ChemBase编号: 224880
• 分子式: C30H47N3O4S
• 平均质量: 545.77688
• 单一同位素质量: 545.328728
• SMILES: s1c(nnc1NC(=O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC1)C)C)C1OCCC1
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)Nc1nnc(s1)C1CCCO1)C)C)O)C
• InChI: InChI=1S/C30H47N3O4S/c1-17(6-9-25(36)31-28-33-32-27(38-28)24-5-4-14-37-24)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(34)15-18(29)16-23(26)35/h17-24,26,34-35H,4-16H2,1-3H3,(H,31,33,36)/t17-,18+,19-,20-,21+,22+,23+,24?,26+,29+,30-/m1/s1
• InChIKey: PHTULXWCSORHBM-MQTPBPASSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280790
• PubChem CID: 52994418

理论计算性质

• Acid pKa: 10.327621
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.173594
• LogD (pH = 7.4): 4.1731133
• Log P: 4.1736007
• 摩尔折射率: 150.536 cm^3
• 极化性: 58.33618 Å^3
• 极化表面积: 104.57 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