(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-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pentanamide

• ChemBase编号: 224762
• 分子式: C28H45N3O4S
• 平均质量: 519.7396
• 单一同位素质量: 519.31307794
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)Nc1sc(nn1)COC)C)C
• Canonical SMILES: COCc1nnc(s1)NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[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/C28H45N3O4S/c1-16(5-8-23(34)29-26-31-30-24(36-26)15-35-4)19-6-7-20-25-21(10-12-28(19,20)3)27(2)11-9-18(32)13-17(27)14-22(25)33/h16-22,25,32-33H,5-15H2,1-4H3,(H,29,31,34)/t16-,17+,18-,19-,20+,21+,22+,25+,27+,28-/m1/s1
• InChIKey: JMORSJRRLPDATA-FVMWLULASA-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-(methoxymethyl)-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-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pentanamide

登记号

• PubChem SID: 164280672
• PubChem CID: 52994379

理论计算性质

• Acid pKa: 10.328574
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.5558403
• LogD (pH = 7.4): 3.5553606
• Log P: 3.5558467
• 摩尔折射率: 143.2497 cm^3
• 极化性: 55.384583 Å^3
• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 7
• 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