(4R)-N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-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: 227114
• 分子式: C30H46N2O3S
• 平均质量: 514.76284
• 单一同位素质量: 514.32291434
• SMILES: c1(nc2c(s1)CCC2)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@@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)Nc1sc2c(n1)CCC2)C)C)C
• InChI: InChI=1S/C30H46N2O3S/c1-17(7-12-27(35)32-28-31-24-5-4-6-25(24)36-28)21-10-11-22-20-9-8-18-15-19(33)13-14-29(18,2)23(20)16-26(34)30(21,22)3/h17-23,26,33-34H,4-16H2,1-3H3,(H,31,32,35)/t17-,18-,19-,20+,21-,22+,23+,26+,29+,30-/m1/s1
• InChIKey: ZUZQQEHLULNIRW-WQWXDXBKSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-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-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-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: 164283024
• PubChem CID: 71754251

理论计算性质

• Acid pKa: 10.867155
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 5.5826406
• LogD (pH = 7.4): 5.5825043
• Log P: 5.582645
• 摩尔折射率: 144.5513 cm^3
• 极化性: 56.47104 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